Publications

Rechargeable Na-CO2 batteries are considered to be an effective way to address the energy crisis and greenhouse effect due to their dual functions of CO2 fixation/utilization and energy storage. However, the insolubility and irreversibility of solid discharge products lead to poor discharge capacity and poor cycle performance. Herein, a novel strategy is proposed to enhance the electrochemical performance of hybrid Na-CO2 batteries, using water-in-salt electrolyte (WiSE) to establish an optimal reaction environment, regulate the CO2 reduction pathway, and ultimately convert the discharge product of the battery from Na2CO3 to formic acid (HCOOH). This strategy effectively resolves the issue of poor reversibility, allowing the battery to exhibit excellent cycle performance (over 1200 cycles at 30 ˚C), especially under low-temperature conditions (2534 cycles at −20 ˚C). Furthermore, density functional theory (DFT) calculations and experiments indicate that by adjusting the relative concentration of H/O atoms at the electrolyte/catalyst interface, the CO2 reduction pathway in the battery can be regulated, thus effectively enhancing CO2 capture capability and consequently achieving an ultra-high discharge specific capacity of 148.1 mAh cm−2. This work effectively promotes the practical application of hybrid Na-CO2 batteries and shall provide a guidance for converting CO2 into products with high-value-added chemicals.

This paper is concerned with the value function approach to multiobjective bilevel optimization which exploits a lower-level frontier-type mapping in order to replace the hierarchical model of two interdependent multiobjective optimization problems by a single-level multiobjective optimization problem. As a starting point, different value-function-type reformulations are suggested and their relations are discussed. Here, we focus on the situations where the lower-level problem is solved up to efficiency or weak efficiency, and an intermediate solution concept is suggested as well. We study the graph-closedness of the associated efficiency-type and frontier-type mappings. These findings are then used for two purposes. First, we investigate existence results in multiobjective bilevel optimization. Second, for the derivation of necessary optimality conditions via the value function approach, it is inherent to differentiate frontier-type mappings in a generalized way. Here, we are concerned with the computation of upper coderivative estimates for the frontier-type mapping associated with the setting where the lower-level problem is solved up to weak efficiency. We proceed in two ways, relying, on the one hand, on a weak domination property and, on the other hand, on a scalarization approach. Illustrative examples visualize our findings and some flaws in the related literature.

Six soil samples from three layers of an archaeological investigation profile from a pre-industrial ash deposit place have been investigated by NGS analyses of 16 S rRNA. The three pairs of sample originate from top soil (internal reference), from an intermediate ash layer and from a lower ash layer, formed about two centuries ago. In addition to general abundant bacteria, special genera known as halophilic or alkaline-tolerant have been found as expected from the history of the place and from the measured pH-value and conductivity measurements. The close relations between samples of pairs and the differences between the three soil layers are clearly indicated by abundance correlation and PCA-diagrams. Comparative PCA correlation plots including samples from an archaeological excavation site dedicated to pre-industrial coal mining illustrate the high distinguishability of investigated soils. These relations are particular clearly shown when lower abundant bacteria are regarded. The investigations are a further example for the “ecological memory of soil” reflecting the strong human impact on this pre-industrial embossed place.

Artificial leaves could be the breakthrough technology to overcome the limitations of storage and mobility through the synthesis of chemical fuels from sunlight, which will be an essential component of a sustainable future energy system. However, the realization of efficient solar-driven artificial leaf structures requires integrated specialized materials such as semiconductor absorbers, catalysts, interfacial passivation, and contact layers. To date, no competitive system has emerged due to a lack of scientific understanding, knowledge-based design rules, and scalable engineering strategies. Here, we will discuss competitive artificial leaf devices for water splitting, focusing on multi-absorber structures to achieve solar-to-hydrogen conversion efficiencies exceeding 15%. A key challenge is integrating photovoltaic and electrochemical functionalities in a single device. Additionally, optimal electrocatalysts for intermittent operation at photocurrent densities of 10-20 mA cm^-2 must be immobilized on the absorbers with specifically designed interfacial passivation and contact layers, so-called buried junctions. This minimizes voltage and current losses and prevents corrosive side reactions. Key challenges include understanding elementary steps, identifying suitable materials, and developing synthesis and processing techniques for all integrated components. This is crucial for efficient, robust, and scalable devices. Here, we discuss and report on corresponding research efforts to produce green hydrogen with unassisted solar-driven (photo-)electrochemical devices. This article is protected by copyright. All rights reserved.

A novel electrolyzer has been proposed for CO2 reduction to CO, concurrently generating NaClO as a byproduct at the anode. The cell is divided into two compartments by a bipolar membrane, which plays a pivotal role in the dissociation of H2O into H^+ and OH^−. In the cathode compartment, CO2 is reduced to CO within a neutral organic solution. Simultaneously, in the anode compartment, Cl^− undergoes oxidation to form ClO^− within a basic aqueous solution. The electrolyzer remains stable during 10 h of electrolysis, and the current density reaches 76.35 mA cm^−2 at a potential of -2.4 V (vs SHE), with the Faradaic efficiency of CO formation stable at 93 %. By increasing the product values, CO2 electro-reduction technology can be promoted to industrial applications.

An inverse coarse-graining protocol is presented for generating and validating atomistic structures of large (bio-) molecules from conformations obtained via a coarse-grained sampling method. Specifically, the protocol is implemented and tested based on the (coarse-grained) PRIME20 protein model (P20/SAMC), and the resulting all-atom conformations are simulated using conventional biomolecular force fields. The phase space sampling at the coarse-grained level is performed with a stochastical approximation Monte Carlo approach. The method is applied to a series of polypeptides, specifically dimers of polyglutamine with varying chain length in aqueous solution. The majority (>70 %) of the conformations obtained from the coarse-grained peptide model can successfully be mapped back to atomistic structures that remain conformationally stable during 10 ns of molecular dynamics simulations. This work can be seen as the first step towards the overarching goal of improving our understanding of protein aggregation phenomena through simulation methods.

We observed a unique interpillar gap-related surface-enhanced Raman scattering (SERS) behavior of p-aminothiophenol (PATP) molecules from periodic TiO2 nanopillar arrays with three gap sizes of 191, 297 and 401 nm, which is completely different from that on Ag and Ni nanopillar arrays. Especially, the gap-size-dependent charge-transfer (CT) resonance enhancement from TiO2/Ni has been indicated through comparisons of variation trend of SERS intensities with inter-pillar gap size between TiO2/Ni and Ag/TiO2/Ni as well as Ni nanoarrays, and been confirmed by spectra of ultraviolet-visible absorption and photoluminescence. Results demonstrate that the CT resonance enhancement is more susceptible to the change of the gap size compared with the surface plasmon resonance (SPR) enhancement in TiO2/Ni nanoarrays. Hence, SPR and CT enhancement showing different variation trend and rate with the gap size that leads to a different relative contribution of CT resonance to the overall SERS enhancement as gap size changes, and consequently results in a unique gap-related SERS behavior for TiO2/Ni nanoarrays. The present study is not only helpful for investigating SERS mechanism for semiconductors but also providing a method to design and optimize periodic metal/semiconductor SERS substrates in a controllable way.

Due to their high specific capacity and long cycle life, bimetallic sulfides are the preferred choice of researchers as anodes in sodium-ion batteries (SIBs). However, studies indicate that this class of materials often requires expensive elements such as Co, Sb, Sn, etc., and their performance is insufficient with the use of inexpensive Fe, V alone. Therefore, there is a need to explore the relationship between metal cations and anode performance so that the requirements of cost reduction and performance enhancement can be met simultaneously. In this work, a series of partially replaced sulfides with different cation ratios have been prepared by a hydrothermal method followed by heat treatment. By partially replacing Co in NiCo sulfides, all samples show improved capacity and stability over the original NiCo sulfides. As a result, the metal elements have different oxidation states, which leads to a higher capacity through their synergistic effects on each other. Mn-NiCoS with 10% replacement showed satisfactory capacity (721.09 mAh g^−1 at 300 mA g^−1, 662.58 mAh g^−1 after 20 cycles) and excellent cycle life (85.41% capacity retention after 1000 cycles at 2000 mA g^−1).

Adaptive structures are equipped with sensors and actuators to actively counteract external loads such as wind. This can significantly reduce resource consumption and emissions during the life cycle compared to conventional structures. A common approach for active damping is to derive a port-Hamiltonian model and to employ linear-quadratic control. However, the quadratic control penalization lacks physical interpretation and merely serves as a regularization term. Rather, we propose a controller, which achieves the goal of vibration damping while acting energy-optimal. Leveraging the port-Hamiltonian structure, we show that the optimal control is uniquely determined, even on singular arcs. Further, we prove a stable long-time behavior of optimal trajectories by means of a turnpike property. Last, the proposed controller’s efficiency is evaluated in a numerical study.

The port-Hamiltonian (pH) modelling framework allows for models that preserve essential physical properties such as energy conservation or dissipative inequalities. If all subsystems are modelled as pH systems and the inputs are related to the output in a linear manner, the overall system can be modelled as a pH system, too, which preserves the properties of the underlying subsystems. If the coupling is given by a skew-symmetric matrix, as usual in many applications, the overall system can be easily derived from the subsystems without the need of introducing dummy variables and therefore artificially increasing the complexity of the system. Hence the framework of pH systems is especially suitable for modelling multiphysical systems.

Near-infrared (NIR) light accounts for about half of the solar spectrum, and the effective utilization of low-energy NIR light is an important but challenging task in the field of photocatalysis. Molecular semiconductor photocatalytic systems (MSPSs) are highly tunable, available and stable, and are considered to be one of the most promising ways to achieve efficient NIR hydrogen production. Here, we demonstrate efficient dual-excitation in MSPS consisting of ZnIn2S4−x (ZIS1−x) with sulfur vacancies and phytic acid nickel (PA-Ni), which differs from other NIR-responsive photosensitized systems. The system achieves a hydrogen evolution reaction (HER) of 119.85 μmol h−1 g−1 at λ > 800 nm illumination, which is an excellent performance among all reported NIR catalysts and even outperforms the noble metal catalysts when compared to the reported literature. The superior activity is attributed to the unique charge dynamics and higher carrier concentration of the system. This work demonstrates the potential of dual-excitation systems for efficient utilization of low-energy NIR light.

We address the feedback design problem for switched linear systems. In particular we aim to design a switched state-feedback such that the resulting closed-loop subsystems share the same eigenstructure. To this effect we formulate and analyse the feedback rectification problem for pairs of matrices. We present necessary and sufficient conditions for the feedback rectifiability of pairs for two subsystems and give a constructive procedure to design stabilizing state-feedback for a class of switched systems. In particular the proposed algorithm provides sets of eigenvalues and corresponding eigenvectors for the closed-loop subsystems that guarantee stability for arbitrary switching. Several examples illustrate the characteristics of the problem considered and the application of the proposed design procedure.

Adopting a nano- and micro-structuring approach to fully unleashing the genuine potential of electrode active material benefits in-depth understandings and research progress toward higher energy density electrochemical energy storage devices at all technology readiness levels. Due to various challenging issues, especially limited stability, nano- and micro-structured (NMS) electrodes undergo fast electrochemical performance degradation. The emerging NMS scaffold design is a pivotal aspect of many electrodes as it endows them with both robustness and electrochemical performance enhancement, even though it only occupies complementary and facilitating components for the main mechanism. However, extensive efforts are urgently needed toward optimizing the stereoscopic geometrical design of NMS scaffolds to minimize the volume ratio and maximize their functionality to fulfill the ever-increasing dependency and desire for energy power source supplies. This review will aim at highlighting these NMS scaffold design strategies, summarizing their corresponding strengths and challenges, and thereby outlining the potential solutions to resolve these challenges, design principles, and key perspectives for future research in this field. Therefore, this review will be one of the earliest reviews from this viewpoint.

Considering environmental changes and the demand for more sustainable energy sources, stricter requirements have been placed on electrode materials for sodium and potassium-ion batteries, which are expected to provide higher energy and power density while being affordable and sustainable. Vanadium sulfide-based materials have emerged as intriguing contenders for the next generation of anode materials due to their high theoretical capacity, abundant reserves, and cost-effectiveness. Despite these advantages, challenges such as limited cycle life and restricted ion diffusion coefficients continue to impede their effective application in sodium and potassium-ion batteries. To overcome the limitations associated with electrochemical performance and circumvent bottlenecks imposed by the inherent properties of materials at the bulk scale, this review comprehensively summarizes and analyzes the crystal structures, modification strategies, and energy storage processes of vanadium sulfide-based electrode materials for sodium and potassium-ion batteries. The objective is to guide the development of high-performance vanadium-based sulfide electrode materials with refined morphologies and/or structures, employing environmentally friendly and cost-efficient methods. Finally, future perspectives and research suggestions for vanadium sulfide-based materials are presented to propel practical applications forward.

Well-defined semiconductor heterostructures are a basic requirement for the development of high-performance optoelectronic devices. In order to achieve the desired properties, a thorough study of the electrical behavior with a suitable spatial resolution is essential. For this, various sophisticated tip-based methods can be employed, such as conductive atomic force microscopy or multitip scanning tunneling microscopy (MT-STM). We demonstrate that in any tip-based measurement method, the tip-to-semiconductor contact is decisive for reliable and precise measurements and in interpreting the properties of the sample. For that, we used our ultrahigh-vacuum-based MT-STM coupled in vacuo to a reactor for the preparation of nanowires (NWs) with metal organic vapor phase epitaxy, and operated our MT-STM as a four-point nanoprober on III-V semiconductor NW heterostructures. We investigated a variety of upright, free-standing NWs with axial as well as coaxial heterostructures on the growth substrates. Our investigation reveals charging currents at the interface between the measuring tip and the semiconductor via native insulating oxide layers, which act as a metal-insulator-semiconductor capacitor with charging and discharging conditions in the operating voltage range. We analyze in detail the observed I-V characteristics and propose a strategy to achieve an optimized tip-to-semiconductor junction, which includes the influence of the native oxide layer on the overall electrical measurements. Our advanced experimental procedure enables a direct relation between the tip-to-NW junction and the electronic properties of as-grown (co)axial NWs providing precise guidance for all future tip-based investigations.

In recent years, WSe2 has become an ideal material for room-temperature NO2 gas sensing, but its low response and long response time limit its application. In this study, we combined multiple strategies of constructing a three-dimensional structure, introducing Se vacancies, Au nanoparticle sensitization, and 1 T/2 H-phase modulation. The synergistic effect was utilized to effectively enhance the gas adsorption, charge transfer degree, and carrier transport capacity of WSe2 and achieve high-performance NO2 detection. The prepared V-WAAP achieved high response (78.32%) with a short response time (33 s), and outstanding stability and selectivity for low concentration (1 ppm) NO2. The intrinsic factors of sensing performance improvement were comprehensively analyzed by combining the results of compositional and structural characterization. In addition, we verified its potential for practical applications by assembling a V-WAAP-based NO2 gas sensing equipment.

In organic solar cells, the singlet and triplet excitons dissociate into free charge carriers with different mechanisms due to their opposite spin state. Therefore, the ratio of the singlet and triplet excitons directly affects the photocurrent. Many methods were used to optimize the performance of the low-efficiency solar cell by improving the ratio of triplet excitons, which shows a long diffusion length. Here we observed that in high-efficiency systems, the proportion of singlet excitons under linearly polarized light excitation is higher than that of circularly polarized light. Since the singlet charge transfer state has lower binding energy than the triplet state, it makes a significant contribution to the charge carrier generation and enhancement of the photocurrent. Further, the positive magnetic field effect reflects that singlet excitons dissociation plays a major role in the photocurrent, which is opposite to the case of low-efficiency devices where triplet excitons dominate the photocurrent.

In this paper, we study a method for finding robust solutions to multiobjective optimization problems under uncertainty. We follow the set-based minmax approach for handling the uncertainties which leads to a certain set optimization problem with the strict upper type set relation. We introduce, under some assumptions, a reformulation using instead the strict lower type set relation without sacrificing the compactness property of the image sets. This allows to apply vectorization results to characterize the optimal solutions of these set optimization problems as optimal solutions of a multiobjective optimization problem. We end up with multiobjective semi-infinite problems which can then be studied with classical techniques from the literature.

The Kondo effect - the screening of an impurity spin by conduction electrons - is a fundamental many-body effect. However, recent experiments combined with simulations have caused a long-standing model system for the single-atom Kondo effect to fail.

Suppressing vibrations in mechanical systems, usually described by second-order dynamical models, is a challenging task in mechanical engineering in terms of computational resources even nowadays. One remedy is structure-preserving model order reduction to construct easy-to-evaluate surrogates for the original dynamical system having the same structure. In our work, we present an overview of recently developed structure-preserving model reduction methods for second-order systems. These methods are based on modal and balanced truncation in different variants, as well as on rational interpolation. Numerical examples are used to illustrate the effectiveness of all described methods.

Inspired by the recently introduced branch-and-bound method for continuous multiobjective optimization problems from G. Eichfelder, P. Kirst, L. Meng, O. Stein [A general branch-and-bound framework for continuous global multiobjective optimization. J Glob Optim. 2021;80:195-227], we study for a general class of branch-and-bound methods in which sense the generated terminal enclosure and the terminal provisional nondominated set approximate the nondominated set when the termination accuracy is driven to zero. Our convergence analysis of the enclosures relies on constructions from the above paper, but is self-contained and also covers the mixed-integer case. The analysis for the provisional nondominated set is based on general convergence properties of the epsilon-nondominated set, and hence it is also applicable to other algorithms which generate such points. Furthermore, we discuss post-processing steps for the terminal enclosure and provide numerical illustrations for the cases of two and three objective functions.

Time-multiplexed reservoir computing is a machine learning concept which can be realised in photonic hardware systems using only one physical node. The concept can be used for various problems, ranging from classification problems to time-series prediction tasks, while being fast and energy efficient. Here, a theoretical analysis of a reservoir computer realised via delay-coupled semiconductor lasers is presented and the role of the internal system time-scales and the bifurcation structure is discussed. It is further shown that optimal performance can be reached by tailoring the coupling delays to the specific memory requirements of the given task.

Physiological direct current (DC) potential shifts in electroencephalography (EEG) can be masked by artifacts such as slow electrode drifts. To reduce the influence of these artifacts, linear detrending has been proposed as a pre-processing step. We considered quadratic detrending, which has hardly been addressed for ultralow frequency components in EEG. We compared the performance of linear and quadratic detrending in simultaneously acquired DC-EEG and transcutaneous partial pressure of carbon dioxide during two activation methods: hyperventilation (HV) and apnea (AP). Quadratic detrending performed significantly better than linear detrending in HV, while for AP, our analysis was inconclusive with no statistical significance. We conclude that quadratic detrending should be considered for DC-EEG preprocessing.

We study output reference tracking for unknown continuous-time systems with arbitrary relative degree. The control objective is to keep the tracking error within predefined time-varying bounds while measurement data is only available at discrete sampling times. To achieve the control objective, we propose a two-component controller. One part is a recently developed sampled-data zero-order hold controller, which achieves reference tracking within prescribed error bounds. To further improve the control signal, we explore the system dynamics via input-output data, and include as the second component a data-driven MPC scheme based on Willems et al.’s fundamental lemma. This combination yields significantly improved input signals as illustrated by a numerical example.

Nanoporous gold is a three-dimensional bulk material that is percolated with a random network of nanometer-sized ligaments and made by selective corrosion of bimetallic alloys. It has intriguing geometric, catalytic, and optical properties that have fascinated scientists for many decades. When such a material is made into the form of small, 100-nm-sized particles, so-called nanosponges emerge that offer much flexibility in controlling their geometric, electronic, and optical properties. Importantly, these particles act as an antenna for light that can efficiently localize optical fields on a deep subwavelength scale in certain hotspots at the particle surface. This makes such nanosponges an interesting platform for plasmonic sensing, photocatalysis, and surface-enhanced Raman spectroscopy. Since the optical properties of these nanosponges can be controlled to a large degree by tuning their geometry and/or composition, they have attracted increasing attention in recent years. Here, we provide a concise overview of the current state of the art in this field, covering their fabrication, computational modeling, and specifically the linear and nonlinear optical properties of individual and hybrid nanosponges, for example, plasmon localization in randomly disordered hotspots with a size <10 nm and a long lifetime with an exceptionally high Purcell factor. The resulting nonlinear optical and photoemission properties are discussed for individual and hybrid nanosponges. The results presented have strong implications for further applications of such nanosponges in photonics and photocatalysis.

In the quest for effective COVID-19 treatments and vaccines, traditional biochemical methods have been paramount, yet the challenge of accommodating diverse viral mutants persists. Recent simulations propose an innovative physical strategy involving an external electric field applied to the SARS-CoV-2 spike protein, demonstrating a reduced viral binding potential. However, limited empirical knowledge exists regarding the characteristics of the spike protein after E-field treatment. Our study addresses this gap by employing diverse analytical techniques to elucidate the impact of low/moderate E-field intensity on the binding of the SARS-CoV-2 spike protein to the ACE2 receptor. Through comprehensive analysis, we unveil a substantial reduction in the spike protein binding capacity validated via enzyme-linked immunosorbent assay and quartz crystal microbalance experiments. Remarkably, the E-field exposure induces significant protein structure rearrangement, leading to an enhanced negative surface zeta potential confirmed by dynamic light scattering. Circular dichroism spectroscopy corroborates these structural changes, showing alterations in the secondary protein structures. This study provides insights into SARS-CoV-2 spike protein modification under an E-field pulse, potentially paving the way for nonbiochemical strategies to mitigate viral reactivity and opening avenues for innovative therapeutic and preventive approaches against COVID-19 and its evolving variants.

For a closed densely defined linear operator A and a bounded linear operator B on a Banach space X whose essential spectrums are contained in disjoint sectors, we show that the essential spectrum of the associated operator pencil λA + B is contained in a sector of the complex plane whose boundaries are determined purely by the angles that define the two sectors, which contain the essential spectrums of A and B.

The effective reproductive number Rt has taken a central role in the scientific, political, and public discussion during the COVID-19 pandemic, with numerous real-time estimates of this quantity routinely published. Disagreement between estimates can be substantial and may lead to confusion among decision-makers and the general public. In this work, we compare different estimates of the national-level effective reproductive number of COVID-19 in Germany in 2020 and 2021. We consider the agreement between estimates from the same method but published at different time points (within-method agreement) as well as retrospective agreement across eight different approaches (between-method agreement). Concerning the former, estimates from some methods are very stable over time and hardly subject to revisions, while others display considerable fluctuations. To evaluate between-method agreement, we reproduce the estimates generated by different groups using a variety of statistical approaches, standardizing analytical choices to assess how they contribute to the observed disagreement. These analytical choices include the data source, data pre-processing, assumed generation time distribution, statistical tuning parameters, and various delay distributions. We find that in practice, these auxiliary choices in the estimation of Rt may affect results at least as strongly as the selection of the statistical approach. They should thus be communicated transparently along with the estimates.

We present a toolchain for solving path planning problems for concentric tube robots through obstacle fields. First, ellipsoidal sets representing the target area and obstacles are constructed from labelled point clouds. Then, the nonlinear and highly nonconvex optimal control problem is solved by introducing a homotopy on the obstacle positions where at one extreme of the parameter the obstacles are removed from the operating space, and at the other extreme they are located at their intended positions. We present a detailed example (with more than a thousand obstacles) from stereotactic neurosurgery with real-world data obtained from labelled MRI scans.

Irreversible Port Hamiltonian Systems are a deviation from Port Hamiltonian Systems which embeds the definition of the irreversible phenomena taking place in the system. They are defined with respect to a quasi-Poisson bracket which ensures the positiveness of the entropy generation and is expressed in terms of the total entropy of the system. The port maps, however, associated with the conjugated port variables, were poorly justified and lacked any physical characterization. In this paper, we suggest a novel definition of the port maps which allows to recover not only the energy balance equation (when the Hamiltonian equals the total energy of the system) but also a entropy balance equation including the irreversible entropy creation term at the interface (the port) of the system in addition to the entropy creation term due to internal irreversible phenomena.

Cancer sonodynamic therapy (SDT) is the therapeutic strategy of a high-frequency ultrasound (US) combined with a special sonosensitizer that becomes cytotoxic upon US exposure. The growing number of newly discovered sonosensitizers and custom US in vitro treatment solutions push the SDT field into a need for systemic studies and reproducible in vitro experimental set-ups. In the current research, we aimed to compare two of the most used and suitable SDT in vitro set-ups - “sealed well” and “transducer in well” - in one systematic study. We assessed US pressure, intensity, and temperature distribution in wells under US irradiation. Treatment efficacy was evaluated for both set-ups towards cancer cell lines of different origins, treated with two promising sonosensitizer candidates - carbon nanoparticle C60 fullerene (C60) and herbal alkaloid berberine. C60 was found to exhibit higher sonotoxicity toward cancer cells than berberine. The higher efficacy of sonodynamic treatment with a “transducer in well” set-up than a “sealed well” set-up underlined its promising application for SDT in vitro studies. The “transducer in well” set-up is recommended for in vitro US treatment investigations based on its US-field homogeneity and pronounced cellular effects. Moreover, SDT with C60 and berberine could be exploited as a promising combinative approach for cancer treatment.

In this research are proposed the consequences of high temperatures in Internal Combustion Motors (ICM) as correlation of its performance according to give information of the ICM fault detector, which also can be useful for preventive maintenance. It was possible to achieve the proposed target because of it was designed a smart sensor based in nanostructures prepared over Anodic Aluminum Oxide (AAO) samples, which proportionated short response time and high robustness in the measurement tasks of the smart sensor, as well as, the designed sensor has the possibility to work by energy self-sufficiency and sending the measurement data to external users by wireless. In fact, it is waited that this research could be a support for researchers of ICM enhancement, who could look for new techniques of environment conditions cares in compensation to keep the balance between the useful energy obtained from ICM and the environment conditions, where are developed economical activities such as public transport or mining in Peru.

The magnetic exchange interaction of Fen (n = 1, 2, 3) clusters with the quasiparticles of superconducting Pb(111) is probed by scanning tunneling spectroscopy of Yu-Shiba-Rusinov states. The spectral weight of the Yu-Shiba-Rusinov resonances is shifted from the coherence peaks in the Fe monomer spectrum towards the Fermi energy in the Fe dimer spectrum. Unexpectedly, the linear Fe trimer does not follow this trend, as it exhibits an almost identical spectrum to the single Fe atom. Kinked Fe trimers where one of the end atoms deviates from the linear orientation, in contrast, show strong Yu-Shiba-Rusinov resonances well within the Bardeen-Cooper-Schrieffer energy gap of the substrate. First-principles simulations of the Yu-Shiba-Rusinov states reveal which adsorption geometries and magnetic structures of the clusters can reproduce the experimental spectra most accurately.

We used reservoir computing to explore the changes in the connectivity patterns of whole-brain anatomical networks derived by diffusion-weighted imaging, and their impact on cognition during aging. The networks showed optimal performance at small densities. This performance decreased with increasing density, with the rate of decrease being strongly associated with age and performance on behavioural tasks measuring cognitive function. This suggests that a network core of anatomical hubs is crucial for optimal functioning, while weaker connections are more susceptible to aging effects. This study highlights the potential utility of reservoir computing in understanding age-related changes in cognitive function.

The biomechanical parameters of muscle gastrocnemius contraction and biochemical parameters of blood and muscle tissue in rats after chronic alcoholization for 3, 6, and 9 months were studied. The oral administration of C60 fullerene aqueous solution (C60FAS) at doses of 0.5, 1, and 2 mg/kg throughout the experiment was used as a therapeutic agent. C60FAS in each of the experimental groups was administered in three ways: 1 h before alcohol intake, together with alcohol, and 1 h after alcohol intake. The most significant positive effects were recorded when alcohol and C60FAS were administered together at the optimal dose of 1 mg/kg. So, the increase in muscle gastrocnemius contraction force was 20 ± 1%, 33 ± 2% and 65 ± 3% (p < 0.05) compared with control at 3, 6, and 9 months alcoholization, respectively, as well as a high level of its fluctuations correction was observed throughout the experiment. Biochemical parameters such as blood levels of creatinine, creatine phosphokinase, lactate and lactate dehydrogenase as well as pro- and antioxidant balance (content of hydrogen peroxide and reduced glutathione, as well as catalase, selenium-dependent glutathione peroxidase and superoxide dismutase activities) in muscle gastrocnemius tissues decreased from 15 ± 2% (3 months of alcoholization) to 45 ± 2% (9 months of alcoholization) (p < 0.05) compared to controls. The results indicate promising prospects for the use of water-soluble C60 fullerenes, as powerful antioxidants, for the correction of pathological conditions of the muscular system arising from alcohol intoxication.

Electrochemical reduction of CO2 to valuable products, powered by renewable energy, provides a promising strategy for reducing our dependence on fossil fuels. But up to now, no technology has been implemented for large-scale industrial applications. Without massive utilization of CO2, many vital practical problems, such as reducing CO2 emissions, storing renewable energy, and alleviating environmental pollution, cannot be resolved through this route. Herein, we propose a novel electrolyzer for CO2 electro-reduction, which is separated into three chambers by a bipolar membrane and a cation exchange membrane. In the cathodic chamber, CO2 is reduced to CO in organic electrolytes. In the anodic chamber, Cl- is oxidized to Cl2 in NaCl aqueous solution. In the central chamber, NaOH is obtained. The generated CO and Cl2 can be used as feedstock to produce phosgene (CO+Cl2 =COCl2). Through this route, phosgene can be produced from CO2 and NaCl, with NaOH generated as a byproduct. By substantially increasing the product value, we can promote CO2 electro-reduction technology to industrial applications.

The C60 fullerene effect (oral administration at a dose of 1 mg kg−1) on the selected biomechanical parameters of muscle gastrocnemius contraction, biochemical indicators of blood and muscle tissue as well as histological changes in rat muscle tissue after chronic alcoholization for 3, 6 and 9 months was studied in detail. Water-soluble C60 fullerenes were shown to reduce the pathological processes development in the muscle apparatus by an average of (35-40)%. In particular, they reduced the time occurrence of fatigue processes in muscle during the long-term development of alcoholic myopathy and inhibited oxidative processes in muscle, thereby preventing its degradation. These findings open up the possibility of using C60 fullerenes as potent antioxidants for the correction of the pathological conditions of the muscle system arising from alcohol intoxication.

Homogeneity, as a generalization of linearity to nonlinear systems, has proven to be a very powerful in systems and control. Nevertheless, only recently a notion of homogeneity was proposed for discrete-time control systems. However, this so-called D-Homogeneity directly couples the stability behaviour with the degree of homogeneity - in contrast to the continuous-time case. As an alternative, we propose the notion of S-Homogeneity, which avoids this coupling. S-Homogeneity uses a state-dependent time step that is compatible with sampling and discretization in time. We show that this concept preserves a contraction property and null-controllability for state-dependent sampling. For fixed sampling time, it yields (practical/semi-global) null controllability for sufficiently fast sampling, depending on the degree of homogeneity.

Potassium ion batteries (PIBs) are important for the development of energy storage systems as an effective complement to lithium ion batteries (LIBs) owing to the abundance of potassium resources in the earth's crust to meet the needs of large-scale energy storage systems. To this end, numerous studies have focused on anode materials, which can provide high capacity for PIBs. Bimetallic-based compounds (ABXs) achieve higher capacity and structural diversity due to their different chemical compositions and rich spatial structures. Moreover, the synergistic effect of the two metals makes the structure of ABXs more stable. Hence, ABXs are one of the most promising anode materials. This review focuses on performance optimization strategies (such as metal base selection, structural design, voltage regulation, and electrolyte optimization) and the electrochemical properties of ABXs. Finally, the current challenges and research prospectives of ABXs are presented. This review is expected to provide new perspectives and deeper insights into the study of ABXs as anode materials for PIBs and large-scale energy storage devices.

Laser-assisted nanolithography of commercially available photoresists is offering a limitless designing opportunity in the micro- and nanostructuring of 3D organotypic cell culture scaffolds. Among them, chemically functionalized OrmoComp has shown promising improvement in cell adhesion that paves the way to assemble cellular entities on a desirable geometry. Establishing a photoswitchable chemistry on the OrmoComp surface may offer an additional degree of freedom to manipulate the surface chemistry locally and selectively. We have established the methods for functionalization of the photopolymerized OrmoComp surface with visible-light-switchable donor-acceptor Stenhouse adducts. Unlike other polymers, a photopolymerized OrmoComp surface appears to be optimal for reversible photothermal switching, offering the possibility to influence surface properties like absorption and hydrophilicity tremendously. Light-assisted chemical modulation between colored triene-2-ol and colorless cyclopentenone can be achieved to a size region as narrow as 20 μm. Thermal reversion to the original triene-2-ol state can be analyzed spectroscopically and observed with the naked eye.

Hysteresis effects and their tuning with electric fields and light were studied in thin film molybdenum disulfide transistors fabricated from sulfurized molybdenum films. The influence of the back-gate voltage bias, voltage sweep range, illumination, and AlOx encapsulation on the hysteresis effect of the back-gated field effect transistors was studied and quantified. This study revealed the distinctive contribution of MoS2 surface, MoS2/SiO2 interface defects and their associated traps as primary sources of of hysteresis.

Inhomogeneous and fragile solid electrolyte interphase (SEI) leads to poor battery cycle life and safety hazards, which is a key challenge that limits the practical application of low-cost sodium metal anodes. Although sodium metal batteries based on non-aqueous liquid and solid electrolytes have made great progress in terms of interfacial chemistry and SEI regulation strategies, the relevant evaluation of SEI from the perspective of the electrolyte is not well understood. This paper reviews the formation mechanism, physicochemical properties, and failure mechanism of SEI at the interface between the sodium metal and the liquid/solid electrolyte, focusing on poor stability, compatibility, interfacial ion transport problems, and influencing factors. Recent advances in SEI regulation are summarized in terms of electrolytes, artificial interphases, and electrode engineering to achieve ideal electrochemical reversibility. The effectiveness of the SEI engineering strategies was evaluated based on a comprehensive review of the interfacial stability in different electrolyte systems. Finally, the challenges associated with rational interface design for long-lasting sodium metal batteries are discussed, along with promising avenues for the same.

As the accumulation of waste tires continues to rise year by year, effectively managing and recycling these discarded materials has become an urgent global challenge. Among various potential solutions, pyrolysis stands out due to its superior environmental compatibility and remarkable efficiency in transforming waste tires into valuable products. Thus, it is considered the most potential method for disposing these tires. In this work, waste tire powder is pyrolyzed at 560 &ring;C to yield pyrolysis carbon black, and meanwhile, the purification effects of base-acid solutions on pyrolysis carbon black are discussed. High-purity few-layer graphene flakes and carbon nanohorns are synthesized by a direct current arc plasma with H2 and N2 as buffer gases and high-purity pyrolysis carbon black as raw material. Under an H2 atmosphere, hydrogen effectively terminates the suspended carbon bonds, preventing the formation of closed structures and facilitating the expansion of graphene sheets. During the preparation of carbon nanohorns, the nitrogen atoms rapidly bond with carbon atoms, forming essential C-N bonds. This nitrogen doping promotes the formation of carbon-based five-membered and seven-membered rings and makes the graphite lamellar change in the direction of towards negative curvature. Consequently, such change facilitates the formation of conical structures, ultimately yielding the coveted carbon nanohorns. This work not only provides an economical raw material for efficient large-scale synthesis of few-layer graphene and carbon nanohorns but also broadens the intrinsic worth of pyrolysis carbon black, which is beneficial to improving the recycling value of waste tires.

Reduced graphene oxide (rGO) flexible film humidity sensor has received increasing attention, but the low sensing response caused by lack of available hydrophilic functional groups is still a limitation. Herein, a slightly reduced graphene oxide (SrGO) ordered-pore-array, fabricated via a monolayer colloid crystal template method, was introduced as a resistive humidity sensor. It was obtained based on adsorption between the GO sheets and the template microspheres, in-situ slight reduction of the GO shells and the removal of template. The reduction way allows the functional groups of GO to be retained as much as possible, and the unique structures (e.g., spherical double surfaces and small through-holes on pore-walls) facilitate the substantial exposure of functional groups, the penetration of water molecules and the utilization of buried functional groups. The available functional groups are thereby efficiently increased, giving the sensor an unprecedented high sensing response, more than 2600 times the maximum response of existing rGO sensors. The sensor also demonstrated excellent practical characteristics, and by detecting a single exhale, it could be employed in quick and quantitative evaluation of human activities and health. This strategy paves a facile and promising route to improve the sensing response and application of graphene-based humidity sensors or gas sensors.

Bioactive amines are highly relevant for clinical and industrial application to ensure the metabolic status of a biological process. Apart from this, generally, amine identification is a key step in various bioorganic processes ranging from protein chemistry to biomaterial fabrication. However, many amines have a negative impact on the environment and the excess intake of amines can have tremendous adverse health effects. Thus, easy, fast, sensitive, and reliable sensing methods for amine identification are strongly searched for. In the past few years, Meldrum’s acid furfural conjugate (MAFC) has been extensively explored as a starting material for the synthesis of photoswitchable donor-acceptor Stenhouse adducts (DASA). DASA formation hereby results from the rapid reaction of MAFC with primary and secondary amines, which has so far been demonstrated through numerous publications for different applications. The linear form of the MAFC-based DASA exhibits intense pink coloration due to its linear conjugated triene-2-ol conformation, which has inspired researchers to use this easy synthesizable molecule as an optical sensor for primary, secondary, and biogenic amines. Due to its new entry into amine identification, a collection of the literature exclusively on MAFC is demanded. In this mini review, we intend to present the state-of-the-art of MAFC as an optical molecular sensor in hopes to motivate researchers to find even more applications of MAFC-based sensors and methods that pave the way to their usage in medicinal applications.

Soil samples taken during archaeological investigations of a historical tannery area in the eastern suburb of the medieval city of Jena have been investigated by 16S r-RNA gene profiling. The analyses supplied a large spectrum of interesting bacteria, among them Patescibacteria, Methylomirabilota, Asgardarchaeota, Zixibacteria, Sideroxydans and Sulfurifustis. Samples taken from soil inside the residues of large vats show large differences in comparison to the environmental soil. The PCAs for different abundance classes clearly reflect the higher similarity between the bacterial communities of the outside-vat soils in comparison with three of the inside-vat soil communities. Two of the in-side vat soils are distinguishable from the other samples by separate use of each abundance class, but classes of lower abundance are better applicable than the highly abundant bacteria for distinguishing the sampling sites by PCA, in general. This effect could be interpreted by the assumption that less abundant types in the 16S r-RNA data tend to be more related to an earlier state of soil development than the more abundant and might be, therefore, better suited for conclusions on the state of the soils in an earlier local situation. In addition, the analyses allowed identification of specific features of each single sampling site. In one site specifically, DNA hints of animal residue-related bacteria were found. Obviously, the special situation in the in-site vat soils contributes to the diversity of the place, and enhances its Beta-diversity. Very high abundancies of several ammonia-metabolizing and of sulphur compound-oxidizing genera in the metagenomics data can be interpreted as an echo of the former tannery activities using urine and processing keratin-rich animal materials. In summary, it can be concluded that the 16S r-RNA analysis of such archaeological places can supply a lot of data related to ancient human impacts, representing a kind of “ecological memory of soil”.

Nanowire lasers can be monolithically and site-selectively integrated onto silicon photonic circuits. To assess their full potential for ultrafast optoelectronic devices, a detailed understanding of their lasing dynamics is crucial. However, the roles played by their resonator geometry and the microscopic processes that mediate energy exchange between the photonic, electronic, and phononic subsystems are largely unexplored. Here, we study the dynamics of GaAs-AlGaAs core-shell nanowire lasers at cryogenic temperatures using a combined experimental and theoretical approach. Our results indicate that these NW lasers exhibit sustained intensity oscillations with frequencies ranging from 160GHz to 260GHz. As the underlying physical mechanism, we have identified self-induced electron-hole plasma temperature oscillations resulting from a dynamic competition between photoinduced carrier heating and cooling via phonon scattering. These dynamics are intimately linked to the strong interaction between the lasing mode and the gain material, which arises from the wavelength-scale dimensions of these lasers. We anticipate that our results could lead to optimised approaches for ultrafast intensity and phase modulation of chip-integrated semiconductor lasers at the nanoscale.

Organic semiconductor single crystals (OSSCs) are ideal materials for studying the intrinsic properties of organic semiconductors (OSCs) and constructing high-performance organic field-effect transistors (OFETs). However, there is no general method to rapidly prepare thickness-controllable and uniform single crystals for various OSCs. Here, inspired by the recrystallization (a spontaneous morphological instability phenomenon) of polycrystalline films, a spatial confinement recrystallization (SCR) method is developed to rapidly (even at several second timescales) grow thickness-controllable and uniform OSSCs in a well-controlled way by applying longitudinal pressure to tailor the growth direction of grains in OSCs polycrystalline films. The relationship between growth parameters including the growth time, temperature, longitudinal pressure, and thickness is comprehensively investigated. Remarkably, this method is applicable for various OSCs including insoluble and soluble small molecules and polymers, and can realize the high-quality crystal array growth. The corresponding 50 dinaphtho[2,3-b:2″,3″-f]thieno[3,2-b]thiophene (DNTT) single crystals coplanar OFETs prepared by the same batch have the mobility of 4.1 ± 0.4 cm2 V^−1 s^−1, showing excellent uniformity. The overall performance of the method is superior to the reported methods in term of growth rate, generality, thickness controllability, and uniformity, indicating its broad application prospects in organic electronic and optoelectronic devices.

Cholesterin hat es bis in den Alltagssprachgebrauch gebracht. Allein deshalb ist es für Praktika im Chemiestudium ein interessanter Vertreter der Steroide. Zudem ist es einfach zu gewinnen.

Novel films consisting of nitrogen-doped multi-walled carbon nanotubes (N-MWCNTs) were fabricated by means of chemical vapor deposition technique and decorated with gold nanoparticles (AuNPs) possessing diameter of 14.0 nm. Electron optical microscopy analysis reveals that decoration of N-MWCNTs with AuNPs does not have any influence on their bamboo-shaped configuration. The electrochemical response of fabricated composite films, further denoted as N-MWCNTs/AuNPs, towards oxidation of dopamine (DA) to dopamine-o-quinone (DAQ) in the presence of ascorbic acid (AA) and uric acid (UA) was probed in real pig serum by means of cyclic voltammetry (CV) and square wave voltammetry (SWV). The findings demonstrate that N-MWCNTs/AuNPs exhibit slightly greater electrochemical response and sensitivity towards DA/DAQ compared to unmodified N-MWCNTs. It is, consequently, obvious that AuNPs improve significantly the electrochemical response and detection ability of N-MWCNTs. The electrochemical response of N-MWCNTs/AuNPs towards DA/DAQ seems to be significantly greater compared to that of conventional electrodes, such as platinum and glassy carbon. The findings reveal that N-MWCNTs/AuNPs could serve as powerful analytical sensor enabling analysis of DA in real serum samples.

Determining the dynamics of adsorbed liquids on nanoporous materials is crucial for a detailed understanding of interactions and processes on the solid-liquid interface in many materials and porous systems. Knowledge of the influence of the presence of paramagnetic species on the surface or within the porous matrices is essential for fundamental studies and industrial processes such as catalysts. Magnetic resonance methods, such as electron paramagnetic resonance (EPR), nuclear magnetic resonance (NMR) and dynamic nuclear polarization (DNP), are powerful tools to address these questions and to quantify dynamics, electron-nuclear interaction features and their relation to the physical-chemical parameters of the system. This paper presents an NMR study of the dynamics of polar and nonpolar adsorbed liquids, represented by water, n-decane, deuterated water and nonane-d20, on the native silica surface as well as silica modified with vanadyl porphyrins. The analysis of the frequency dependence of the nuclear spin-lattice relaxation time is carried out by separating the intra- and intermolecular contributions, which were analyzed using reorientations mediated by translational displacements (RMTD) and force-free-hard-sphere (FFHS) models, respectively.

Identifying an effective electrolyte is a primary challenge for hybrid ion capacitors, due to the intricacy of dual-ion storage. Here, this study demonstrates that the electrochemical behavior of graphite oxide in ether-solvent electrolyte outperforms those in ester-solvent electrolytes for the cathode of potassium-ion hybrid capacitor. The experimental and theoretical assessments verify that the anion and cation are isolated effectively in dimethyl ether, endowing a weaker interaction between cations and anions compared to that of ester-solvent electrolytes, which facilitates the dual-ion diffusion and thus enhances the electrochemical performance. This result provides a rational strategy to realize high-rate cations and anions storage on the carbon cathode. Furthermore, a new low-cost and high-performance capacitor prototype, modified graphite oxide (MGO) cathode versus pristine graphite (PG) in ether-solvent electrolyte (MGOǁDMEǁPG), is proposed. It exhibits a high energy density of 150 Wh kg^−1cathode at a high power density of 21443 W kg^−1cathode (calculation based on total mass: 60 Wh kg^−1 at 8577 W kg^−1).

The simple method of preparation of highly stable and purified C70 fullerene aqueous solution (C70FAS) is proposed. The features of structural stabilization of C70 fullerenes in an aqueous solution by studying their structural and optical properties using Raman, photoluminescence, infrared reflection-absorption, UV-VIS absorption, and dynamic light scattering spectroscopy methods were analyzed. The experimental results showed that the most likely mechanism for C70 fullerenes stabilization in water is surface hydroxylation with covalent attachment of water hydroxyls to C70 fullerene carbons. Raman and infrared absorption spectra of C70FAS showed characteristic vibrational bands of C70 fullerenes with a slight broadening and low-frequency shift of ∼1 cm^−1, indicating the attachment of water hydroxyls to the C70 fullerene carbons. The photoluminescence spectra showed excitonic emission bands of C70 molecules with intensity depending on their content. UV-VIS absorption spectra demonstrate the absorption bands typical for monomeric C70 fullerene. Finally, the dynamic light scattering data confirmed that C70FAS is a typical colloidal fluid containing both individual C70 molecules and their nano aggregates up to 100 nm. These findings provide insights into the stabilization mechanism of C70 fullerenes in water and may have implications for their potential application in nanobiotechnology.

In the current work, the rational synthesis of trinuclear copper complexes, incorporating acute bite angle POP- and PSP-type ligands, is reported. The in situ formation of POP (Ph2P–O–PPh2) or PSP (Ph2P–S–PPh2) ligands in the presence of a copper(I) precursor gave access to various trinuclear copper complexes of the form [Cu3(μ3-Hal)2(μ-PXP)3]PF6 [X = O; Hal = Cl (1), Br (2), I (3) and X = S; Hal = Cl (5), Br (6), I (7)]. Related iodide-containing complexes and clusters, such as [Cu4(μ3-I)4(Ph2PI)4] (4) and [Cu3(μ3-I)2(μ-I)(μ-PSP)2] (8), could also be obtained via the variation of the reaction stoichiometry. The investigation of the photo-optical properties by photo-luminescence spectroscopy has demonstrated that the phosphorescence in the visible region can be switched off through the mere change of the heteroatom in the ligand backbone (POP vs PSP ligand scaffold). Theoretical studies have been conducted to complement the experimental photo-optical data with detailed insights into the occurring electronic transitions. Consequently, this systematic study paves the way for tuning the photo-optical properties of transition metal complexes in a more rational way.

Lithium decoration of graphene on SiC(0001) is achieved in a surface science approach by intercalation and adsorption of the alkali metal. Spectroscopy of the differential conductance with a scanning tunneling microscope at the Li-decorated graphene surfaces does not give rise to a pairing gap at the Fermi energy, which may be expected because of the previously predicted superconducting phase [Profeta et al., Nat. Phys. 2012, 8, 131]. Rather, pronounced gaps in the spectroscopic data of intercalated samples reflect the excitation of graphene phonons. Rationales that possibly explain this discrepancy between experimental findings and theoretical predictions are suggested.

Cathode-associated microbial communities (caMCs) are the functional key elements in the conversion of excess electrical energy into biomass. In this study, we investigated the development of electrochemical caMCs based on two-chamber microbial electrolytic cells (MECs) after optimization of media composition. Microbial communities obtained from a historical soil sample were inoculated into the cathode chamber of MECs. The inorganic medium with (A) carbon dioxide in air or (B) 100 mM sodium bicarbonate as carbon source was used in the absence of any organic carbon source. After 12 days of operation, the experimental results showed that (1) the bacterial community in group B exhibited lush growth and (2) a single strain TX168 Epilithonimonas bovis isolated from group A indicated electrochemical activity and synthesized large volumes of biomass using sodium bicarbonate. We also analyzed the caMCs of the MECs and reference samples without electro-cultivation using 16S rRNA gene sequencing. The results showed that the caMCs of MECs in groups A and B were dominated by the genera Acinetobacter and Pseudomonas. The caMCs were further inoculated and cultured on different agars to isolate specific electroactive bacterial strains. Overall, our study highlights the possibility of converting excess energy into biomass by electro-cultivation and the importance of selecting appropriate media to enrich specific microbial communities and single strains in MECs.

We study singular Sturm-Liouville operators of the form 1/r_j (-d/dx p_j d/dx +q_j), j=0,1, in L_2((a; b); rj ), where, in contrast to the usual assumptions, the weight functions r_j have different signs near the singular endpoints a and b. In this situation the associated maximal operators become self-adjoint with respect to indefnite inner products and their spectral properties differ essentially from the Hilbert space situation. We investigate the essential spectra and accumulation properties of nonreal and real discrete eigenvalues; we emphasize that here also perturbations of the indefinite weights r_j are allowed. Special attention is paid to Kneser type results in the indefinite setting and to L_1 perturbations of periodic operators.

The calculation of the temperature of high-voltage transmission lines is usually done by the commercially used standard models, the CIGRE Standard No. 601 and the IEEE Standard No. 738. These turn out to be prone to errors in application. Based on data analysis, new models based on machine learning techniques and their combination with physics-based models, called physics-guided machine learning techniques, were developed and compared with the results of the established physical models and measurement results. The improved models achieve a reduction of the mean absolute estimation error as well as a significant reduction of the values that deviate more than 5 K from the measured conductor temperature. Also, the mean underestimation of the conductor temperature was changed into an applicationtechnically unproblematic overestimation by the transition from the best standard to the best data-scientific model. The optimization of the models could be achieved by eliminating the incorrect determination of the physical parameters, a compensation of the conservative estimation of the physical effects as well as the consideration of the neglected thermal components of the heat balance. The investigations are based on measured data of the conductor temperature and electrical quantities from the grid area of 50Hertz Transmission GmbH.

We propose a new approach to dynamical system forecasting called data-informed-reservoir computing (DI-RC) that, while solely being based on data, yields increased accuracy, reduced computational cost, and mitigates tedious hyper-parameter optimization of the reservoir computer (RC). Our DI-RC approach is based on the recently proposed hybrid setup where a knowledge-based model is combined with a machine learning prediction system, but it replaces the knowledge-based component by a data-driven model discovery technique. As a result, our approach can be chosen when a suitable knowledge-based model is not available. We demonstrate our approach using a delay-based RC as the machine learning component in conjunction with sparse identification of nonlinear dynamical systems for the data-driven model component. We test the performance on two example systems: the Lorenz system and the Kuramoto-Sivashinsky system. Our results indicate that our proposed technique can yield an improvement in the time-series forecasting capabilities compared with both approaches applied individually, while remaining computationally cheap. The benefit of our proposed approach, compared with pure RC, is most pronounced when the reservoir parameters are not optimized, thereby reducing the need for hyperparameter optimization.

In vivo, cells navigate through complex environments filled with obstacles such as other cells and the extracellular matrix. Recently, the term “topotaxis” has been introduced for navigation along topographic cues such as obstacle density gradients. Experimental and mathematical efforts have analyzed topotaxis of single cells in pillared grids with pillar density gradients. A previous model based on active Brownian particles (ABPs) has shown that ABPs perform topotaxis, i.e., drift toward lower pillar densities, due to decreased effective persistence lengths at high pillar densities. The ABP model predicted topotactic drifts of up to 1% of the instantaneous speed, whereas drifts of up to 5% have been observed experimentally. We hypothesized that the discrepancy between the ABP and the experimental observations could be in 1) cell deformability and 2) more complex cell-pillar interactions. Here, we introduce a more detailed model of topotaxis based on the cellular Potts model (CPM). To model persistent cells we use the Act model, which mimics actin-polymerization-driven motility, and a hybrid CPM-ABP model. Model parameters were fitted to simulate the experimentally found motion of Dictyostelium discoideum on a flat surface. For starved D. discoideum, the topotactic drifts predicted by both CPM variants are closer to the experimental results than the previous ABP model due to a larger decrease in persistence length. Furthermore, the Act model outperformed the hybrid model in terms of topotactic efficiency, as it shows a larger reduction in effective persistence time in dense pillar grids. Also pillar adhesion can slow down cells and decrease topotaxis. For slow and less-persistent vegetative D. discoideum cells, both CPMs predicted a similar small topotactic drift. We conclude that deformable cell volume results in higher topotactic drift compared with ABPs, and that feedback of cell-pillar collisions on cell persistence increases drift only in highly persistent cells.

Application problems can often not be solved adequately by numerical algorithms as several difficulties might arise at the same time. When developing and improving algorithms which hopefully allow to handle those difficulties in the future, good test instances are required. These can then be used to detect the strengths and weaknesses of different algorithmic approaches. In this paper we present a generator for test instances to evaluate solvers for multiobjective mixed-integer linear and nonlinear optimization problems. Based on test instances for purely continuous and purely integer problems with known efficient solutions and known nondominated points, suitable multiobjective mixed-integer test instances can be generated. The special structure allows to construct instances scalable in the number of variables and objective functions. Moreover, it allows to control the resulting efficient and nondominated sets as well as the number of efficient integer assignments.

We study a two-point boundary value problem for a linear differential-algebraic equation with constant coefficients by using the method of parameterization. The parameter is set as the value of the continuously differentiable component of the solution at the left endpoint of the interval. Applying the Weierstrass canonical form to the matrix pair associated with the differential-algebraic equation, we obtain a criterion for the unique solvability of the problem.

Hysteresis response of epitaxially grown graphene nanoribbons devices on semi-insulating 4H-SiC in the armchair and zigzag directions is evaluated and studied. The influence of the orientation of fabrication and dimensions of graphene nanoribbons on the hysteresis effect reveals the metallic and semiconducting nature graphene nanoribbons. The hysteresis response of armchair based graphene nanoribbon side gate and top gated devices implies the influence of gate field electric strength and the contribution of surface traps, adsorbents, and initial defects on graphene as the primary sources of hysteresis. Additionally, passivation with AlOx and top gate modulation decreased the hysteresis and improved the current-voltage characteristics.

The evaporation of water from bare soil is often accompanied by the formation of a layer of crystallized salt, a process that must be understood in order to address the issue of soil salinization. Here, we use nuclear magnetic relaxation dispersion measurements to better understand the dynamic properties of water within two types of salt crusts: sodium chloride (NaCl) and sodium sulfate (Na2SO4). Our experimental results display a stronger dispersion of the relaxation time T1 with frequency for the case of sodium sulfate as compared to sodium chloride salt crusts. To gain insight into these results, we perform molecular dynamics simulations of salt solutions confined within slit nanopores made of either NaCl or Na2SO4. We find a strong dependence of the value of the relaxation time T1 on pore size and salt concentration. Our simulations reveal the complex interplay between the adsorption of ions at the solid surface, the structure of water near the interface, and the dispersion of T1 at low frequency, which we attribute to adsorption-desorption events.

Deep ultraviolet (UV) photodetectors have important applications in the industrial and military fields. However, little research has been reported on organic phototransistors (OPTs) in the deep ultraviolet range. Here, a novel organic semiconductor containing a small torsion angle and low π-conjugation 2,2':5',2”-terthiophene groups, oF-PTTTP, is designed and synthesized, which exhibits high carrier mobility and unique deep ultraviolet response. Accordingly, an OPT based on oF-PTTTP single crystal shows high responsivity to deep-UV light. The photodetectors achieve high photoresponsivity (R) of 857 A/W and detectivity (D*) of 3.2×10^15 Jones under 280 nm light illumination (only 95 nW&hahog;cm^-2). To the best of our knowledge, 280 nm is the deepest detection wavelength reported for organic phototransistors and this work presents a new molecule design concept for organic phototransistors with deep-UV detection.

The fundamental lemma by Jan C. Willems and co-workers is deeply rooted in behavioral systems theory and it has become one of the supporting pillars of the recent progress on data-driven control and system analysis. This tutorial-style paper combines recent insights into stochastic and descriptor-system formulations of the lemma to further extend and broaden the formal basis for behavioral theory of stochastic linear systems. We show that series expansions - in particular Polynomial Chaos Expansions (PCE) of L2-random variables, which date back to Norbert Wiener’s seminal work - enable equivalent behavioral characterizations of linear stochastic systems. Specifically, we prove that under mild assumptions the behavior of the dynamics of the L2-random variables is equivalent to the behavior of the dynamics of the series expansion coefficients and that it entails the behavior composed of sampled realization trajectories. We also illustrate the short-comings of the behavior associated to the time-evolution of the statistical moments. The paper culminates in the formulation of the stochastic fundamental lemma for linear time-invariant systems, which in turn enables numerically tractable formulations of data-driven stochastic optimal control combining Hankel matrices in realization data (i.e. in measurements) with PCE concepts.

Carbon materials have been the most common anodes for sodium-ion storage. However, it is well-known that most carbon materials cannot obtain a satisfactory rate performance because of the sluggish kinetics of large-sized sodium-ion intercalation in ordered carbon layers. Here, we propose an integration of co-intercalation and adsorption instead of conventional simplex-intercalation and adsorption to promote the rate capability of sodium-ion storage in carbon materials. The experiment was demonstrated by using a typical carbon material, reduced graphite oxide (RGO400) in an ether-solvent electrolyte. The ordered and disordered carbon layers efficiently store solvated sodium ions and simplex sodium ions, which endows RGO400 with enhanced reversible capacity (403 mA h g^-1 at 50 mA g^-1 after 100 cycles) and superior rate performance (166 mA h g^-1 at 20 A g^-1). Furthermore, a symmetric sodium-ion capacitor was demonstrated by employing RGO400 as both the anode and cathode. It exhibits a high energy density of 48 W h g^-1 at a very high power density of 10,896 W kg^-1. This work updates the sodium-ion storage mechanism and provides a rational strategy to realize high rate capability for carbon electrode materials.

We present a data-driven approach to efficiently approximate nonlinear transient dynamics in solid-state systems. Our proposed machine-learning model combines a dimensionality reduction stage with a nonlinear vector autoregression scheme. We report an outstanding time-series forecasting performance combined with an easy-to-deploy model and an inexpensive training routine. Our results are of great relevance as they have the potential to massively accelerate multiphysics simulation software and thereby guide the future development of solid-state-based technologies.

The proposed study demonstrates a single-step CVD method for synthesizing three-dimensional vertical MoS2 nanosheets. The postulated synthesizing approach employs a temperature ramp with a continuous N2 gas flow during the deposition process. The distinctive signals of MoS2 were revealed via Raman spectroscopy study, and the substantial frequency difference in the characteristic signals supported the bulk nature of the synthesized material. Additionally, XRD measurements sustained the material’s crystallinity and its 2H-MoS2 nature. The FIB cross-sectional analysis provided information on the origin and evolution of the vertical MoS2 structures and their growth mechanisms. The strain energy produced by the compression between MoS2 islands is assumed to primarily drive the formation of vertical MoS2 nanosheets. In addition, vertical MoS2 structures that emerge from micro fissures (cracks) on individual MoS2 islands were observed and examined. For the evaluation of electrical properties, field-effect transistor structures were fabricated on the synthesized material employing standard semiconductor technology. The lateral back-gated field-effect transistors fabricated on the synthesized material showed an n-type behavior with field-effect mobility of 1.46 cm2 V^-1 s^-1 and an estimated carrier concentration of 4.5 × 10^12 cm^-2. Furthermore, the effects of a back-gate voltage bias and channel dimensions on the hysteresis effect of FET devices were investigated and quantified.

Atomic-scale spatial characteristics of a phthalocyanine orbital and skeleton are obtained on a metal surface with a scanning tunneling microscope and a CO-functionalized tip. Intriguingly, the high spatial resolution of the intramolecular electronic patterns is achieved without resonant tunneling into the orbital and despite the hybridization of the molecule with the reactive Cu substrate. The resolution can be fine-tuned by the tip-molecule distance, which controls the p-wave and s-wave contribution of the molecular probe to the imaging process. The detailed structure is deployed to minutely track the translation of the molecule in a reversible interconversion of rotational variants and to quantify relaxations of the adsorption geometry. Entering into the Pauli repulsion imaging mode, the intramolecular contrast loses its orbital character and reflects the molecular skeleton instead. The assignment of pyrrolic-hydrogen sites becomes possible, which in the orbital patterns remains elusive.

The carbon fullerene C60 is an anti-inflammatory substance that reduces cellular stress levels. In this study, C60 fullerenes were deposited on complex dental implants to improve cell attachment and vitality. For the first time, fullerene C60 films were deposited via high-vacuum sublimation on complex-shaped Ti-6Al-4V dental implants with a threaded-screw design. The “as-deposited” fullerene C60 films were compared with fullerene C60 films on dental Ti-6Al-4V implants using a threaded-screw design after three weeks of incubation in Hank's balanced salt solution (HBSS). It was proven by Raman spectroscopy that the incubation in potassium and alkali-ion rich HBSS at 37 &ring;C resulted in a reduction of monomeric fullerene C60 fraction and an increase in dimer, linear chain and polymerized C60 molecules. Furthermore, the structure of the C60 films differed depending on the measurement position on dental implants with a threaded-screw design. The fraction of monomeric fullerene C60 was highest on top of the trapezoidal thread, which had a micropatterned topography. Nano-indentations were performed at this position with a maximum load of 1000 μN. The fullerene C60 films showed a nano-hardness of 0.3 ± 0.1 GPa and a Young's modulus of 7.6 ± 3.6 GPa at this position, which is typical for monomeric fullerene C60 with weak interatomic interaction in the face-centred-cubic crystal structure. The murine embryonal calvarial stem-cell line MC3T3-E1 (ECACC, UK), which is driven toward osteogenic differentiation, spread out extremely well on the fullerene C60 film, with improved cell morphology compared to uncoated Ti-6Al-4V. Cell nuclei density were determined to be 237.5 cell nuclei per mm2 for the Ti-6Al-4V dental implants with a threaded-screw design with fullerene C60 coating in “as-deposited” condition. This was approximately 40 % better than that of uncoated Ti-6Al-4V dental implants with a threaded-screw design.

Using silicon in multijunction photocells leads to promising device structures for direct photoelectrochemical water splitting. In this regard, photoelectron spectra of silicon surfaces are used to investigate the energetic condition of contact formation. It is shown that the Fermi-level position at the surface differs from the values expected from their bulk doping concentrations, indicating significant surface band bending which may limit the overall device efficiency. In this study, the influence of different surface preparation procedures for p- and n-doped Si wafers on surface band bending is investigated. With the help of photoemission and X-ray absorption spectroscopy, Si dangling bonds are identified as dominating defect centers at Si surfaces. These defects lead to an occupied defect band in the lower half and an unoccupied defect band in the upper half of the Si bandgap. However, partial oxidation of the defect centers causes a shift of defect bands, with only donor states remaining in the Si bandgap. Source-induced photovoltages at cryogenic temperatures indicate that partial surface oxidation also decreases the recombination activity of these defect centers. It is shown that defect distribution, defect concentration, and source-induced photovoltages need to be considered when analyzing Fermi-level pinning at Si surfaces.

In recent years, transition metal dichalcogenides (TMDs) have been widely used for gas sensors. Here, three-dimensional (3D) WSe2 nanosheet arrays were surface treated by microwave plasma. Based on the original 3D structure, a 1T/2H hybrid phase structure was constructed by phase modulation, and Se vacancies were introduced to effectively improve its gas sensing performance. After only 60 s of treatment, the response (52.24 %), response/recovery time of the sample for 1 ppm NO2 were significantly improved with excellent stability and selectivity at room temperature. The intrinsic mechanism of its performance enhancement was elicited through various characterizations and molecular model construction. It is demonstrated that microwave plasma is a promising treatment method to improve the gas-sensitive performance of TMDs.

For vertical-cavity surface-emitting lasers (VCSELs) or photoelectrochemical devices and high efficient III-V/Ge(100) photovoltaics, preparation of double-atomic steps on Ge(100) substrates is highly recommended in order to avoid anti-phase boundaries in the III-V buffer layers. These Ge(100) surfaces were investigated in detail under As- and GaAs-rich MOVPE reactor conditions. During initial growth of III-P buffer layers, however, on an atomically well-ordered Ge(100):As surface, As-P exchange takes place, during which double-layer steps should be preserved. Here, we apply in situ monitoring to study the interaction of P with vicinal Ge(100):As surfaces under realistic, GaAs-rich CVD reactor conditions at growth temperature. In situ optical spectroscopy in combination with surface science techniques in ultra-high vacuum ambience is used to investigate the Ge(100) surface. We show that different Ge(100):As/P heterointerfaces are formed depending on the applied molar flow of phosphorus precursors. Despite the lattice-matched quality of the probing III-P layer, this critical heterointerface impacts significantly the surface roughness and the formation of crystal defects in the subsequently grown III-P buffer layers.

There is growing production for lithium-ion batteries (LIBs) to satisfy the booming development renewable energy storage systems. Meanwhile, amounts of spent LIBs have been generated and will become more soon. Therefore, the proper disposal of these spent LIBs is of significant importance. Graphite is the dominant anode in most commercial LIBs. This review specifically focuses on the recent advances in the recycling of graphite anode (GA) from spent LIBs. It covers the significance of GA recycling from spent LIBs, the introduction of the GA aging mechanisms in LIBs, the summary of the developed GA recovery strategies, and the highlight of reclaimed GA for potential applications. In addition, the prospect related to the future challenges of GA recycling is given at the end. It is expected that this review will provide practical guidance for researchers engaged in the field of spent LIBs recycling.

A central goal for multi-objective optimization problems is to compute their nondominated sets. In most cases these sets consist of infinitely many points and it is not a practical approach to compute them exactly. One solution to overcome this problem is to compute an enclosure, a special kind of coverage, of the nondominated set. For that computation one often makes use of so-called local upper bounds. In this paper we present a generalization of this concept. For the first time, this allows to apply a warm start strategy to the computation of an enclosure. We also show how this generalized concept allows to remove empty areas of an enclosure by deleting certain parts of the lower and upper bound sets which has not been possible in the past. We demonstrate how to apply our ideas to the box approximation algorithm, a general framework to compute an enclosure, as recently used in the solver called BAMOP. We show how that framework can be simplified and improved significantly, especially concerning its practical numerical use. In fact, we show for selected numerical instances that our new approach is up to eight times faster than the original one. Hence, our new framework is not only of theoretical but also of practical use, for instance for continuous convex or mixed-integer quadratic optimization problems.

Proteins and peptides exhibit an immense variety of structures, which are generally classified according to simple structural motifs (mainly α helices and β sheets). Considerable efforts have been invested in understanding the relationship between chemical structure (primary structure) of peptides and their spatial motifs (secondary structure). However, little is known about the possibility to interfere intentionally in these structural driving forces, for example, by inserting (short) artificial polymer chains in the peptide backbone. Structure formation on such hybrid synthetic/biochemical polymers is still an emerging field of research. Here, molecular dynamics simulations are used to illustrate the influence of inserted polyethylene segments on the secondary structure of several peptide homopolymers. A loss of structure of ≈50% when the peptide chain length drops to ten amino acids and a practically complete absence for even shorter peptide segments.

Introduction -- Preliminary theory -- Providing flexibility via residential batteries -- Flexibility in the distribution grid -- Security and stability on the transmission grid -- Implementation in the distribution grid and the microgrids -- Numerical example -- Conclusion.

We consider a quasilinear model arising from dynamical magnetization. This model is described by a magneto-quasistatic (MQS) approximation of Maxwell's equations. Assuming that the medium consists of a conducting and a non-conducting part, the derivative with respect to time is not fully entering, whence the system can be described by an abstract differential-algebraic equation. Furthermore, via magnetic induction, the system is coupled with an equation which contains the induced electrical currents along the associated voltages, which form the input of the system. The aim of this paper is to study well-posedness of the coupled MQS system and regularity of its solutions. Thereby, we rely on the classical theory of gradient systems on Hilbert spaces combined with the concept of E-subgradients using in particular the magnetic energy. The coupled MQS system precisely fits into this general framework.

The exchange interaction of a brominated Co-porphyrin molecule with the Cooper pair condensate of Pb(111) is modified by reducing the Co-surface separation. The stepwise dehalogenation and dephenylation change the Co adsorption height by a few picometers. Only the residual Co-porphine core exhibits a Yu-Shiba-Rusinov bound state with low binding energy in the Bardeen-Cooper-Schrieffer energy gap. Accompanying density functional calculations reveal that the Co dz2 orbital carries the molecular magnetic moment and is responsible for the intragap state. The calculated spatial evolution of the Yu-Shiba-Rusinov wave function is compatible with the experimentally observed oscillatory attenuation of the electron-hole asymmetry with increasing lateral distance from the magnetic porphine center.

A deeper understanding of interfaces comes after the rapid development of nano-hybrids. Atomic interfaces with atomic-level thickness, intimate bonds, inferior charge-transport resistance, and robust stability have received escalating interest in the field of photocatalysis. Taking into account the fact that the carrier dynamics and spectrum response of candidate photocatalysts like chalcogenides remain suffering, sustained efforts are devoted. Hybridization, which is accompanied by interface designing, behaves as a supportive strategy to enlarge the photocatalytic output. Hence, the comprehensive survey for recent empirical studies on atomic interfaces in chalcogenides is highly desirable. Precisely, the fundamental of atomic interfaces, the devised approaches to design atomic interfaces in chalcogenides and their feasible roles for maneuvering photocatalysis, and the auxiliary advanced characterization are enumerated and summarized. The multifarious interaction of structure, chemical environment, optical and electric properties, and photocatalytic performance in chalcogenides with atomic interfaces is highlighted. Meanwhile, perspectives of atomic interfaces benefiting photocatalysis are given with a summary, and outlooks related to controllable architecture, nucleation mechanism, calculation, and the correlation between atomic interfaces and amended photocatalysis are presented discreetly. Herein, the review is meant to provide the first systematic account of designing atomic interfaces in chalcogenides served for ultimate photocatalytic applications.

Phase-change semiconductor is one of the best candidates for designing nonvolatile memory, but it has never been realized in organic semiconductors until now. Here, a phase-changeable and high-mobility organic semiconductor (3,6-DATT) is first synthesized. Benefiting from the introduction of electrostatic hydrogen bond (S&hahog;&hahog;&hahog;H), the molecular conformation of 3,6-DATT crystals can be reversibly modulated by the electric field and ultraviolet irradiation. Through experimental and theoretical verification, the tiny difference in molecular conformation leads to crystalline polymorphisms and dramatically distinct charge transport properties, based on which a high-performance organic phase-change memory transistor (OPCMT) is constructed. The OPCMT exhibits a quick programming/erasing rate (about 3 s), long retention time (more than 2 h), and large memory window (i.e., large threshold voltage shift over 30 V). This work presents a new molecule design concept for organic semiconductors with reversible molecular conformation transition and opens a novel avenue for memory devices and other functional applications.

Engineering core-shell materials with rationally designed architectures and components is an effective strategy to fulfill the high-performance requirements of supercapacitors. Herein, hierarchical candied-haws-like NiCo2S4NiCo(HCO3)2 core-shell heterostructure (NiCo2S4@HCs) is designed with NiCo(HCO3)2 polyhedrons being tightly strung by cross-linked NiCo2S4 nanowires. This rational design not only creates more electroactive sites but also suppresses the volume expansion during the charge-discharge processes. Meanwhile, density functional theory calculations ascertain that the formation of NiCo2S4@HCs heterostructure simultaneously facilitates OH− adsorption/desorption and accelerates electron transfer within the electrode, boosting fast and efficient redox reactions. Ex situ X-ray diffraction and Raman measurements reveal that gradual phase transformations from NiCo(HCO3)2 to NiCo(OH)2CO3 and then to highly-active NiCoOOH take place during the cycles. Therefore, NiCo2S4@HCs demonstrates an ultrahigh capacitance of 3178.2 F g−1 at 1 A g−1 and a remarkable rate capability of 2179.3 F g−1 at 30 A g−1. In addition, the asymmetric supercapacitor NiCo2S4@HCs//AC exhibits a high energy density of 69.6 W h kg−1 at the power density of 847 W kg−1 and excellent cycling stability with 90.2% retained capacitance after 10 000 cycles. Therefore, this novel structural design has effectively manipulated the interface charge states and guaranteed the structural integrity of electrode materials to achieve superior electrochemical performances.

Wide-spectrum light harvesting is critical in determining practical photocatalysis water splitting. Hybridization presents a viable strategy to broaden photocatalytic capability, yet the direct conversion of near-infrared (NIR) light remains a matter of great concern. Herein, a state-of-art ternary Au nanorodsMoS2-CdS (AMC) hybrid is designed to address this challenge. AMC achieves a leap-forward apparent quantum yield (AQY) of 1.06% at 700 nm and an AQY of 35.7% at 450 nm, extending the hydrogen evolution reaction (HER) capability of CdS hybrids to the NIR region firstly. It is revealed that the energetic hot electrons supplied by Au nanorods (NRs) are responsible for this extension. Indispensable, MoS2 performs a platform to collect the hot electrons from Au NRs and the photoinduced electrons from CdS. The HER active sites are positioned as MoS2-CdS interfaces both from experimental and theoretical viewpoints. This work opens up a new horizon for the forward of the wide-spectrum photocatalysis design.

Dialysis diffusion kinetics are investigated via in situ NMR spectroscopy for numerous different raw polymeric solutions to result in a general guideline for polymer purification using dialysis. In several approaches, a polymer was on purpose contaminated with its respective monomer, regenerated conducting conventional dialysis and monitored online utilizing in situ NMR spectroscopy. Consequently, polymer type and molar mass, monomer type, molar mass cut-off of the dialysis tubing and type of solvent were varied resulting in 29 different purification approaches and over 40 000 NMR-spectra. As a result, several major parameters were identified affecting the purification process significantly such as the chosen solvent, viscosity and alpha value. On the contrary, parameters such as dialysis tubing molar mass cut-off and molar mass of the polymer did not affect the purification in a significant manner. Furthermore, physical properties such as density, viscosity, alpha value, and dipole moment of the ingredients were combined in a principal component analysis in order to identify the most important parameters.

We improve known perturbation results for self-adjoint operators in Hilbert spaces and prove spectral enclosures for diagonally dominant J-self-adjoint operator matrices. These are used in the proof of the central result, a perturbation theorem for J-non-negative operators. The results are applied to singular indefinite Sturm-Liouville operators with Lp-potentials. Known bounds on the non-real eigenvalues of such operators are improved.

We consider Gabor frames generated by a general lattice and a window function that belongs to one of the following spaces: the Sobolev space $$V_1 = H^1(\mathbb {R}^d)$$, the weighted $$L^2$$-space $$V_2 = L_{1 + |x|}^2(\mathbb {R}^d)$$, and the space $$V_3 = \mathbb {H}^1(\mathbb {R}^d) = V_1 \cap V_2$$consisting of all functions with finite uncertainty product; all these spaces can be described as modulation spaces with respect to suitable weighted $$L^2$$spaces. In all cases, we prove that the space of Bessel vectors in $$V_j$$is mapped bijectively onto itself by the Gabor frame operator. As a consequence, if the window function belongs to one of the three spaces, then the canonical dual window also belongs to the same space. In fact, the result not only applies to frames, but also to frame sequences.

Prediction of multi-dimensional time-series data, which may represent such diverse phenomena as climate changes or financial markets, remains a challenging task in view of inherent nonlinearities and non-periodic behavior In contrast to other recurrent neural networks, echo state networks (ESNs) are attractive for (online) learning due to lower requirements w.r.t.training data and computational power. However, the randomly-generated reservoir renders the choice of suitable hyper-parameters as an open research topic. We systematically derive and exemplarily demonstrate design guidelines for the hyper-parameter optimization of ESNs. For the evaluation, we focus on the prediction of chaotic time series, an especially challenging problem in machine learning. Our findings demonstrate the power of a hyper-parameter-tuned ESN when auto-regressively predicting time series over several hundred steps. We found that ESNs’ performance improved by 85.1%-99.8% over an already wisely chosen default parameter initialization. In addition, the fluctuation range is considerably reduced such that significantly worse performance becomes very unlikely across random reservoir seeds. Moreover, we report individual findings per hyper-parameter partly contradicting common knowledge to further, help researchers when training new models.

The Koopman operator has become an essential tool for data-driven approximation of dynamical (control) systems, e.g., via extended dynamic mode decomposition. Despite its popularity, convergence results and, in particular, error bounds are still scarce. In this paper, we derive probabilistic bounds for the approximation error and the prediction error depending on the number of training data points, for both ordinary and stochastic differential equations while using either ergodic trajectories or i.i.d. samples. We illustrate these bounds by means of an example with the Ornstein-Uhlenbeck process. Moreover, we extend our analysis to (stochastic) nonlinear control-affine systems. We prove error estimates for a previously proposed approach that exploits the linearity of the Koopman generator to obtain a bilinear surrogate control system and, thus, circumvents the curse of dimensionality since the system is not autonomized by augmenting the state by the control inputs. To the best of our knowledge, this is the first finite-data error analysis in the stochastic and/or control setting. Finally, we demonstrate the effectiveness of the bilinear approach by comparing it with state-of-the-art techniques showing its superiority whenever state and control are coupled.

Time-resolved photoluminescence (TRPL) measurements and the extraction of meaningful parameters involve four key ingredients: a suitable sample such as a semiconductor double heterostructure, a state-of-the-art measurement setup, a kinetic model appropriate for the description of the sample behavior, and a general analysis method to extract the model parameters of interest from the measured TRPL transients. Until now, the last ingredient is limited to single curve fits, which are mostly based on simple models and least-squares fits. These are often insufficient for the parameter extraction in real-world applications. The goal of this article is to give the community a universal method for the analysis of TRPL measurements, which accounts for the Poisson distribution of photon counting events. The method can be used to fit multiple TRPL transients simultaneously using general kinematic models, but should also be used for single transient fits. To demonstrate this approach, multiple TRPL transients of a GaAs/AlGaAs heterostructure are fitted simultaneously using coupled rate equations. It is shown that the simultaneous fits of several TRPL traces supplemented by systematic error estimations allow for a more meaningful and more robust parameter determination. The statistical methods also quantify the quality of the description by the underlying physical model.

In the reservoir computing literature, the information processing capacity is frequently used to characterize the computing capabilities of a reservoir. However, it remains unclear how the information processing capacity connects to the performance on specific tasks. We demonstrate on a set of standard benchmark tasks that the total information processing capacity correlates poorly with task specific performance. Further, we derive an expression for the normalized mean square error of a task as a weighted function of the individual information processing capacities. Mathematically, the derivation requires the task to have the same input distribution as used to calculate the information processing capacities. We test our method on a range of tasks that violate this requirement and find good qualitative agreement between the predicted and the actual errors as long as the task input sequences do not have long autocorrelation times. Our method offers deeper insight into the principles governing reservoir computing performance. It also increases the utility of the evaluation of information processing capacities, which are typically defined on i.i.d. input, even if specific tasks deliver inputs stemming from different distributions. Moreover, it offers the possibility of reducing the experimental cost of optimizing physical reservoirs, such as those implemented in photonic systems.

Muscle fatigue as a defense body mechanism against overload is a result of the products of incomplete oxygen oxidation such as reactive oxygen species. Hence, C60 fullerene as a powerful nanoantioxidant can be used to speed up the muscle recovery process after fatigue. Here, the residual effect of C60 fullerene on the biomechanical and biochemical markers of the development of muscle soleus fatigue in rats for 2 days after 5 days of its application was studied. The known antioxidant N-acetylcysteine (NAC) was used as a comparison drug. The atomic force microscopy to determine the size distribution of C60 fullerenes in an aqueous solution, the tensiometry of skeletal muscles, and the biochemical analysis of their tissues and rat blood were used in this study. It was found that after the cessation of NAC injections, the value of the integrated muscle power is already slightly different from the control (5%-7%) on the first day, and on the second day, it does not significantly differ from the control. At the same time, after the cessation of C60 fullerene injections, its residual effect was 45%-50% on the first day, and 17%-23% of the control on the second one. A significant difference (more than 25%) between the pro- and antioxidant balance in the studied muscles and blood of rats after the application of C60 fullerene and NAС plays a key role in the long-term residual effect of C60 fullerene. This indicates prolonged kinetics of C60 fullerenes elimination from the body, which contributes to their long-term (at least 2 days) compensatory activation of the endogenous antioxidant system in response to muscle stimulation, which should be considered when developing new therapeutic agents based on these nanoparticles.

A classical result by Rado characterises the so-called partition-regular matrices A, i.e. those matrices A for which any finite colouring of the positive integers yields a monochromatic solution to the equation Ax=0. We study the asymmetric random Rado problem for the (binomial) random set [n]p in which one seeks to determine the threshold for the property that any r-colouring, r≥2, of the random set has a colour i∈[r] admitting a solution for the matrical equation Aix=0, where A1,…,Ar are predetermined partition-regular matrices pre-assigned to the colours involved. We prove a 1-statement for the asymmetric random Rado property. In the symmetric setting our result retrieves the 1-statement of the symmetric random Rado theorem established in a combination of results by Rödl and Ruciânski [34] and by Friedgut, Rödl and Schacht [11]. We conjecture that our 1-statement in fact unveils the threshold for the asymmetric random Rado property, yielding a counterpart to the so-called Kohayakawa-Kreuter conjecture concerning the threshold for the asymmetric random Ramsey problem in graphs. We deduce the aforementioned 1-statement for the asymmetric random Rado property after establishing a broader result generalising the main theorem of Friedgut, Rödl and Schacht from [11]. The latter then serves as a combinatorial framework through which 1-statements for Ramsey-type problems in random sets and (hyper)graphs alike can be established in the asymmetric setting following a relatively short combinatorial examination of certain hypergraphs. To establish this framework we utilise a recent approach put forth by Mousset, Nenadov and Samotij [26] for the Kohayakawa-Kreuter conjecture.

Set-valued optimization using the set approach is a research topic of high interest due to its practical relevance and numerous interdependencies to other fields of optimization. However, it is a very difficult task to solve these optimization problems even for specific cases. In this paper, we study set-valued optimization problems and develop a multiobjective optimization problem that is strongly related to it. We prove that the set of weakly minimal solutions of this subproblem is closely related to the set of weakly minimal elements of the set-valued optimization problem and that these sets can get arbitrarily close in a certain sense. Subsequently, we introduce a concept of approximations of the solution set of the set-valued optimization problem. We define a quality measure in the image space that can be used to compare finite approximations of this kind and outline a procedure to enhance a given approximation. We conclude the paper with some numerical examples.

The pentasaccharide Fondaparinux, a synthetic selective factor Xa inhibitor, is one of the safest anticoagulants in the heparin family that is recommended as an alternative drug for patients with hypersensitivity to other drugs such as heparin-induced thrombocytopenia (HIT). However, some observations of Fondaparinux-induced thrombocytopenia (FIT) have been reported while others claimed that FIT does not occur in patients with fondaparinux therapy, indicating that the mechanism of FIT remains controversial. Here, we utilized different methodologies including dynamic light scattering, immunosorbent and platelet aggregation assays, confocal laser scanning microscopy, and flow cytometry to gain insights into FIT. We found that at a certain concentration, Fondaparinux formed sufficient large and stable complexes with PF4 that facilitated binding of the HIT-like monoclonal KKO antibody and enhanced platelet aggregation and activation. We proposed a model to describe the role of Fondaparinux concentration in the formation of complexes with platelet factor 4 and how it promotes the binding of KKO. Our results clarify controversial observations of FIT in patients as each contains a dissimilar PF4:Fondaparinux concentration ratio.

Superparamagnetic iron oxide nanoparticles (SPION) have a great potential in both diagnostic and therapeutic applications as they provide contrast in magnetic resonance imaging techniques and allow magnetic hyperthermia and drug delivery. Though various types of SPION are commercially available, efforts to improve the quality of SPION are highly in demand. Here, we describe a strategy for optimization of SPION synthesis under microfluidics using the coprecipitation approach. Synthesis parameters such as temperature, pH, iron salt concentration, and coating materials were investigated in continuous and segmented flows. Continuous flow allowed synthesizing particles of a smaller size and higher stability than segmented flow, while both conditions improved the quality of particles compared to batch synthesis. The most stable particles were obtained at a synthesis condition of 6.5 M NH4OH base, iron salt (Fe2+/Fe3+) concentration ratio of 4.3/8.6, carboxymethyl dextran coating of 20 mg/mL, and temperature of 70 &ring;C. The synthesized SPION exhibited a good efficiency in labeling of human platelets and did not impair cells. Our study under flow conditions provides an optimal protocol for the synthesis of better and biocompatible SPION that contributes to the development of nanoparticles for medical applications.

Funnel MPC, a novel Model Predictive Control (MPC) scheme, allows guaranteed output tracking of smooth reference signals with prescribed error bounds for nonlinear multi-input multi-output systems. To this end, the stage cost resembles the high-gain idea of funnel control. Without imposing additional output constraints or terminal conditions, the Funnel MPC scheme is initially and recursively feasible for systems with relative degree one and stable internal dynamics. Using an additional funnel for the derivative as a penalty term in the stage cost, these results can be also extended to single-input single-output systems with relative degree two.

We present a framework to formulate infinite dimensional port-Hamiltonian systems by means of system nodes, which provide a very general and powerful setting for unbounded input and output operators that appear, e.g., in the context of boundary control or observation. One novelty of our approach is that we allow for unbounded and not necessarily coercive Hamiltonian energies. To this end, we construct finite energy spaces to define the port-Hamiltonian dynamics and give an application in case of multiplication operator Hamiltonians where the Hamiltonian density does not need to be positive or bounded. In order to model systems involving differential operators on these finite energy spaces, we show that if the total mass w.r.t. the Hamiltonian density (and its inverse) is finite, one can define a unique weak derivative.

In model predictive control, it is a natural idea that not only one but multiple objectives have to be optimized. This leads to the formulation of a multiobjective optimal control problem (MO OCP). In this talk we introduce a multiobjective MPC algorithm, which yields on the one hand performance estimates for all considered objective functions and on the other hand stability results of the closed-loop solution. To this end, we build on the results in Zavala and Flores-Tlacuahuac (2012); Grüne and Stieler (2019) and introduce a simplified version of the algorithm presented in Grüne and Stieler (2019). Compared to Grüne and Stieler (2019), we allow for more general MO OCPs than in Grüne and Stieler (2019) and get rid of restrictive assumption on the existence of stabilizing stage and terminal costs in all cost components. Compared to Zavala and Flores-Tlacuahuac (2012), we obtain rigorous performance estimate for the MPC closed loop.

Nano-structuring enables us to add additional degrees of freedom to the design of optical elements. Especially the possibility of controlling the polarization is of great interest in the field of nano-structured optics. For being able to exploit the whole range of form-birefringent phase shifts, the aspect ratios of the resulting element are typically much higher than the aspect ratios of conventional diffractive optical elements (DOEs), which does not only pose a challenge on fabrication but also on characterization. We evaluate several well-established approaches for the nondestructive characterization, including Müller-Matrix-Ellipsometry, measurement of the diffraction efficiencies, scattering measurements and calibration with rigorous coupled-wave modelling. The goal is to understand the challenges with all these techniques and combine them to a reliable method for structural reconnaisance of high aspect ratio nanostructures.

Strategies to contain the current SARS-CoV-2 pandemic rely, beside vaccinations, also on molecular and serological testing. For any kind of assay development, screening for the optimal antigen is essential. Here we describe the verification of a new protein microarray with different commercially available preparations significant antigens of SARS-CoV-2 that can be used for the evaluation of the performance of these antigens in serological assays and for antibody screening in serum samples. Antigens of other pathogens that are addressed by widely used vaccinations were also included. To evaluate the accuracy of 21 different antigens or antigen preparations on the microarray, receiver operating characteristics (ROC) curve analysis using ELISA results as reference were performed. Except for a single concentration, a diagnostic sensitivity of 1 was determined for all antigen preparations. A diagnostic specificity, as well as an area under the curve (AUC) of 1 was obtained for 16 of 21 antigen preparations. For the remaining five, the diagnostic specificity ranged from 0.942 to 0.981 and AUC from 0.974 to 0.999. The optimized assay was subsequently also applied to determine the immune status of previously tested individuals and/or to detect the immunization status after COVID-19 vaccination. Microarray evaluation of the antibody profiles of COVID-19 convalescent and post vaccination sera showed that the IgG response differed between these groups, and that the choice of the test antigen is crucial for the assay performance. Furthermore, the results showed that the immune response is highly individualized, depended on several factors (e.g., age or sex), and was not directly related to the severity of disease. The new protein microarray provides an ideal method for the parallel screening of many different antigens of vaccine-preventable diseases in a single sample and for reliable and meaningful diagnostic tests, as well as for the development of safe and specific vaccines.

This work is described as a proposal to apply modern control techniques and automation tools for optimal plant growth, also it was based on key agricultural strategies that were developed by ancient civilizations such as the Inca Empire. Many of them ancient techniques including the Inca engineering of andenes were forgotten or set aside through time. In this research, however, some of these key techniques are revisited to analyze and evaluate optimal plant growth using sensors and actuators that were not available in ancient civilizations. In addition, predictive and adaptive mathematical models are used for plant growth analysis of thermodynamic parameters such as temperature, humidity and potential of Hydrogen (pH). Furthermore, there were compared performances of sensors (electromechanical sensors) with designed sensors that were based in nanostructures, because of better study of the plant growth techniques.

An optimal waste collection is a very complicated task in different countries. However, this task is more intricate, when there is not an organized procedure between people, government and technology. In this research it was studied and proposed strategies, to optimize the waste collection by technical suggestions, that were based on mathematical analysis and new technologies applications of sensors based on nanostructures due to this kind of sensors have good performance to measure physical variables in not simple places and conditions, such as around waste. Hence the reason, this work is prepared to contribute in the development of sensors based on nanostructures according to detect the physical variables: temperature, humidity, infrared reflection, moreover carbon dioxide (CO2) and methane (CH4) gases, which help to monitor the consequences of a not correct waste collection.As dependence on central and local government rules of waste management, it could be possible to find solution about organized waste collection, in which every family and walkers in streets would have the task to select the organic and inorganic garbage before the government trucks take the contents of the garbage trash cans to the landfill garbage dumps. However, many times the trash cans are not taken on time by the government trucks and garbage from them are producing gases and decomposition that causes contamination that damages health. Therefore, in this work there are proposed designed intelligent sensors, which are fixed in the trash cans due to measure physical parameters to give alarm for administrators controllers of boxes and to enhance the garbage selections from homes and streets to the main garbage landfills of the city. In other side, there will not be right solution in the waste collection, no matter the high advantage technologies, while humans could not be sensitive under this problematic. There are cleaned areas in cities, as for example touristic places, nevertheless, there are plenty places, where are not cared and people in streets through residual solids around, hence the technical solution will be useful only whether humans can get the environment caring condition compromise.

A micro segmented-flow approach was utilized for the isolation soil bacteria that can degrade synthetic polymers as polyethylene glycols (PEG) and polyacrylamide (PAM). We had been able to obtain many strains; among them, five Achromobacter spanius strains from soil samples of specific sampling sites that were connected with ancient human impacts. In addition to the characterization of community responses and isolating single strains, this microfluidic approach allowed for investigation of the susceptibility of Achromobacter spanius strains against three synthetic polymers, including PEG, PAM, and Polyvinylpyrrolidone (PVP) and two organic solvents known as 1,4-dioxane and diglyme. The small stepwise variation of effector concentrations in 500 nL droplets provides a detailed reflection of the concentration-dependent response of bacterial growth and endogenous autofluorescence activity. As a result, all five strains can use PEG600 as carbon source. Furthermore, all strains showed similar dose-response characteristics in 1,4-dioxane and diglyme. However, significantly different PAM- and PVP-tolerances were found for these strains. Samples from the surface soil of prehistorical rampart areas supplied a strain capable of degradation of PEG, PVP, and PAM. This study demonstrates on the one hand, the potential of microsegment flow for miniaturized dose-response screening studies and its ability to detect novel strains, and on the other hand, two of five isolated Achromobacter spanius strains may be useful in providing optimal growth conditions in bioremediation and biodegradation processes.

Spatial displacements of spins between radio frequency pulses in a Double-Quantum (DQ) nuclear magnetic resonance pulse sequence generate additional terms in the effective DQ Hamiltonian. We derive a simple expression that allows the estimation and control of these contributions to the initial rise of the DQ build up function by variation of experimental parameters in systems performing anomalous diffusion. The application of polymers is discussed.

Passively mode-locked semiconductor disk lasers have received tremendous attention from both science and industry. Their relatively inexpensive production combined with excellent pulse performance and great emission-wavelength flexibility make them suitable laser candidates for applications ranging from frequency-comb tomography to spectroscopy. However, due to the interaction of the active medium dynamics and the device geometry, emission instabilities occur at high pump powers and thereby limit their performance potential. Hence, understanding those instabilities becomes critical for an optimal laser design. Using a delay-differential equation model, we are able to detect, understand, and classify three distinct instabilities that limit the maximum achievable pump power for the fundamental mode-locking state and link them to characteristic positive-net-gain windows. We furthermore derive a simple analytic approximation in order to quantitatively describe the stability boundary. Our results enable us to predict the optimal laser-cavity configuration with respect to positive-net-gain instabilities and therefore may be of great relevance for the future development of passively mode-locking semiconductor disk lasers.

Die Aufklärung von Reaktionsmechanismen ist in der Katalyse wichtig, um die geschwindigkeitsbegrenzende Schritte zu verstehen und zu beschleunigen. Mit maschinellem Lernen lassen dann sich auf Basis der Mechanismen neue Katalysatoren entwickeln. Photochemische Umsetzungen in weichen Membranen folgen einer anderen Kinetik als Reaktionen in Lösung. Mikroschwimmer, Mikromotoren oder Phototaxis zählen zu aktiver Materie. Sie wandeln kontinuierlich Energie aus ihrer Umgebung um und bewegen sich autonom.

C60 fullerene (C60) as a nanocarbon particle, compatible with biological structures, capable of penetrating through cell membranes and effectively scavenging free radicals, is widely used in biomedicine. A protective effect of C60 on the biomechanics of fast (m. gastrocnemius) and slow (m. soleus) muscle contraction in rats and the pro- and antioxidant balance of muscle tissue during the development of muscle fatigue was studied compared to the same effect of the known antioxidant N-acetylcysteine (NAC). C60 and NAC were administered intraperitoneally at doses of 1 and 150 mg kg−1, respectively, daily for 5 days and 1 h before the start of the experiment. The following quantitative markers of muscle fatigue were used: the force of muscle contraction, the level of accumulation of secondary products of lipid peroxidation (TBARS) and the oxygen metabolite H2O2, the activity of first-line antioxidant defense enzymes (superoxide dismutase (SOD) and catalase (CAT)), and the condition of the glutathione system (reduced glutathione (GSH) content and the activity of the glutathione peroxidase (GPx) enzyme). The analysis of the muscle contraction force dynamics in rats against the background of induced muscle fatigue showed, that the effect of C60, 1 h after drug administration, was (15-17)% more effective on fast muscles than on slow muscles. A further slight increase in the effect of C60 was revealed after 2 h of drug injection, (7-9)% in the case of m. gastrocnemius and (5-6)% in the case of m. soleus. An increase in the effect of using C60 occurred within 4 days (the difference between 4 and 5 days did not exceed (3-5)%) and exceeded the effect of NAC by (32-34)%. The analysis of biochemical parameters in rat muscle tissues showed that long-term application of C60 contributed to their decrease by (10-30)% and (5-20)% in fast and slow muscles, respectively, on the 5th day of the experiment. At the same time, the protective effect of C60 was higher compared to NAC by (28-44)%. The obtained results indicate the prospect of using C60 as a potential protective nano agent to improve the efficiency of skeletal muscle function by modifying the reactive oxygen species-dependent mechanisms that play an important role in the processes of muscle fatigue development.

We analyze strict dissipativity of generalized linear quadratic optimal control problems on Hilbert spaces. Here, the term “generalized” refers to cost functions containing both quadratic and linear terms. We characterize strict pre-dissipativity with a quadratic storage function via coercivity of a particular Lyapunov-like quadratic form. Further, we show that under an additional algebraic assumption, strict pre-dissipativity can be strengthened to strict dissipativity. Last, we relate the obtained characterizations of dissipativity with exponential detectability.

We consider the problem of minimizing the entropy, energy, or exergy production for state transitions of irreversible port-Hamiltonian systems subject to control constraints. Via a dissipativity-based analysis we show that optimal solutions exhibit the manifold turnpike phenomenon with respect to the manifold of thermodynamic equilibria. We illustrate our analytical findings via numerical results for a heat exchanger.

Limited by the service life, a large amount of spent lithium-ion batteries (LIBs) have been produced in recent years. Without proper disposal, spent LIBs can cause environmental pollution and waste of resources. In this paper, we focus on the recycling of the graphite anode (GA) in spent LIBs. GAs from spent LIBs were converted to graphene oxide (GO) through a modified Hummers method. Then the prepared GO was applied to absorb methylene blue in dyeing wastewater under different reaction conditions. The experimental results indicate that GO can quickly and effectively adsorb methylene blue, which also exhibits thermal stability. The maximum adsorption capacity and removal rate are about 833.11 mg/g and 99.95%, respectively. The adsorption kinetics and isotherms were investigated; the adsorption process of GO is more consistent with the pseudo-second-order adsorption kinetic model while the isotherm is close to the Langmuir isotherm. This study is of great significance for the economy and environment. The reaction can turn waste into wealth and is a win-win approach for both spent LIBs recycling and dyeing wastewater cleaning.

Laser photocoagulation is a technique applied in the treatment of retinal disease, which is often done manually or using simple control schemes. We pursue an optimization-based approach, namely Model Predictive Control (MPC), to enforce bounds on the peak temperature and, thus, to ensure safety during the medical treatment procedure - despite the spot-dependent absorption of the tissue. The desired laser repetition rate of 1 kHz is renders the requirements on the computation time of the MPC feedback a major challenge. We present a tailored MPC scheme using parametric model reduction, an extended Kalman filter for the parameter and state estimation, and suitably tuned stage costs and verify its applicability both in simulation and experiments with porcine eyes. Moreover, we give some insight on the implementation specifically tailored for fast numerical computations.

During the COVID-19 pandemic there has been a strong interest in forecasts of the short-term development of epidemiological indicators to inform decision makers. In this study we evaluate probabilistic real-time predictions of confirmed cases and deaths from COVID-19 in Germany and Poland for the period from January through April 2021.

Classical turnpikes correspond to optimal steady states which are attractors of infinite-horizon optimal control problems. In this paper, motivated by mechanical systems with symmetries, we generalize this concept to manifold turnpikes. Specifically, the necessary optimality conditions projected onto a symmetry-induced manifold coincide with those of a reduced-order problem defined on the manifold under certain conditions. We also propose sufficient conditions for the existence of manifold turnpikes based on a tailored notion of dissipativity with respect to manifolds. Furthermore, we show how the classical Legendre transformation between Euler-Lagrange and Hamilton formalisms can be extended to the adjoint variables. Finally, we draw upon the Kepler problem to illustrate our findings.

We introduce back gated memristor based on CVD-grown 30-40 nm thick MoS2 channel. The device demonstrates bipolar behaviour and the measurements are consistent with the simulations performed within the intrinsic-oxide traps model. This confirms the theory that the source of hysteresis in thin-film MoS2 memristors is charge trapping on MoS2/SiO2 interface and the grain boundaries. The impact of back gate voltage bias, voltage sweep range and channel area on memristive effect was studied and quantified using hysteresis area. Hysteresis in bipolar memristors can be tuned by back gate voltage, which makes these devices promising for neuromorphic computing.

Lattice matched n-type AlInP(100) charge selective contacts are commonly grown on n-p GaInP(100) top absorbers in high-efficiency III-V multijunction solar or photoelectrochemical cells. The cell performance can be greatly limited by the electron selectivity and valance band offset at this heterointerface. Understanding of the atomic and electronic properties of the GaInP/AlInP heterointerface is crucial for the reduction of photocurrent losses in III-V multijunction devices. In our paper, we investigated chemical composition and electronic properties of n-GaInP/n-AlInP heterostructures by X-ray photoelectron spectroscopy (XPS). To mimic an in-situ interface experiment with in-situ stepwise deposition of the contact material, 1 nm -50 nm thick n-AlInP(100) epitaxial layers were grown on n-GaInP(100) buffer layer on n-GaAs(100) substrates by metal organic vapor phase epitaxy. We observed (2 × 2)/c(4 × 2) low-energy electron diffraction patterns with characteristic diffuse streaks along the [011¯] direction due to PP dimers on both AlInP(100) and GaInP(100) as-prepared surfaces. Atomic composition analysis confirmed P-rich termination on both surfaces. Angle-resolved XPS measurements revealed a surface core level shift of 0.9 eV in P 2p peaks and the absence of interface core level shifts. We assigned the surface chemical shift in the P 2p spectrum to PP bonds on a surface. We found an upward surface band bending on the (2 × 2)/c(4 × 2) surfaces most probably caused by localized mid-gap electronic states. Pinning of the Fermi level by localized electronic states remained in n-GaInP/n-AlInP heterostructures. A valence band offset of 0.2 eV was derived by XPS and band alignment diagram models for the n-n junctions were suggested.

A promising strategy to increase the numbers of hematopoietic stem cells (HSCs) for clinical applications, like stem cell transplantation, is offered by advanced in vitro culture systems. We developed artificial 3D bone marrow-like scaffolds made of polydimethylsiloxane (PDMS) mimicking the natural HSC niche in vitro. These 3D PDMS scaffolds in combination with an optimized culture medium allow the amplification of high numbers of undifferentiated HSCs by activating specific molecular signaling pathways.

Intentionally terminating scanning probes with a single atom or molecule belongs to a rapidly growing field in the quantum chemistry and physics at surfaces. However, the detailed understanding of the coupling between the probe and adsorbate is in its infancy. Here, an atomic force microscopy probe functionalized with a single CO molecule is approached with picometer control to two conformational isomers of Ag-phthalocyanine adsorbed on Ag(111). The isomer with the central Ag atom pointing to CO exhibits a complex evolution of the distance-dependent interaction, while the conformer with Ag bonded to the metal surface gives rise to a Lennard-Jones behavior. By virtue of spatially resolved force spectroscopy and the comparison with results obtained from microscope probes terminated with a single Ag atom, the mutual coupling of the protruding O atom of the tip and the Ag atom of the phthalocyanine molecule is identified as the cause for the unconventional variation of the force. Simulations of the entire junction within density functional theory unveil the presence of ample relaxations in the case of one conformer, which represents a rationale for the peculiar vertical-distance evolution of the interaction. The simulations highlight the role of physisorption, chemisorption, and unexpected junction distortions at the verge of bond formation in the interpretation of the distance-dependent force between two molecules.

Three types of natural rocks - Bentheimer and Berea sandstones, as well as Liège Chalk - have been aged by immersion in a bitumen solution for extended periods of time in two steps, changing the surface conditions from water-wet to oil-wet. NMR relaxation dispersion measurements were carried out on water and oil constituents, with saturated and aromatic molecules considered individually. In order to separate the different relaxation mechanisms discussed in the literature, 1H and 19F relaxation times were compared to 2H for fully deuterated liquids: while 2H relaxes predominantly by quadrupolar coupling, which is an intramolecular process, the remaining nuclei relax by dipolar coupling, which potentially consists of intra- and intermolecular contributions. The wettability change becomes evident in an increase of relaxation rates for oil and a corresponding decrease for water. However, this expected behavior dominates only for the spin-lattice relaxation rate R1 at very low field strengths and for the spin-spin relaxation rate R2, while high-field longitudinal relaxation shows a much weaker or even reverse trend. This is attributed in part to a change of radical concentration on the pore surface upon coverage of the native rock surface by bitumen as well as by the change of surface chemistry and roughness. EPR and DNP measurements quantify the change of volume vs surface radical concentration in the rocks, and an improved understanding of the role of relaxation via paramagnetic centers is obtained. By means of comparing different fluids and nuclei in combination with a defined wettability change of natural rocks, a refined model for molecular dynamics in conjunction with NMR relaxation dispersion is proposed.

A not stable mechanical movement transmission between systems produces equilibrium losses, such as a rotor of motors that are coupled in rotating machines. This can be studied as a disturbance “vibration” either as characteristic of the movement transmission due to controlled displacement over rotors, which transmits the movement. Therefore, in this research is presented an analysis for an optimal control of the rotor axis displacement that includes “vibration” as the part of the movement transmission. It implies mathematical modelling and specific sensors selections to correlate the vibration in this control task. Furthermore, in order to verify the proposed analysis, it was simulated and tested in a hybrid magnetic bearing system.

Monolithic integrated photovoltaic-driven electrochemical (PV-EC) artificial photosynthesis is reported for unassisted CO2 reduction. The PV-EC structures employ triple junction photoelectrodes with a front mounted semitransparent catalyst layer as a photocathode. The catalyst layer is comprised of an array of microscale triangular metallic prisms that redirect incoming light toward open areas of the photoelectrode to reduce shadow losses. Full wave electromagnetic simulations of the prism array (PA) structure guide optimization of geometries and length scales. An integrated device is constructed with Ag catalyst prisms covering 35% of the surface area. The experimental device has close to 80% of the transmittance with a catalytic surface area equivalent 144% of the glass substrate area. Experimentally this photocathode demonstrates a direct solar-to-CO conversion efficiency of 5.9% with 50 h stability. Selective electrodeposition of Cu catalysts onto the surface of the Ag triangular prisms allows CO2 conversion to higher value products enabling demonstration of a solar-to-C2+ product efficiency of 3.1%. This design featuring structures that have a semitransparent catalyst layer on a PV-EC cell is a general solution to light loss by shadowing for front surface mounted metal catalysts, and opens a route for the development of artificial photosynthesis based on this scalable design approach.

In this paper, we propose a path-planning problem for stereotactic neurosurgery using concentric tube robots. The main goal is to reach a given region of interest inside the brain, e.g. a tumor, starting from a feasible point on the skull with an ideally short path avoiding certain sensitive brain areas. To describe the shape of the entire cannula from an entry point to the point of interest we use an existing mechanical model for continuum robots. We show numerically that our approach enables the surgeon to reach areas within the brain that would be impossible with a straight cannula as it is currently state of the art.

Owing to high power density and long cycle life, micro-supercapacitors (MSCs) are regarded as a prevalent energy storage unit for miniaturized electronics in modern life. A major bottleneck is achieving enhanced energy density without sacrificing both power density and cycle life. To this end, designing electrodes in a “smart” way has emerged as an effective strategy to achieve a trade-off between the energy and power densities of MSCs. In the past few years, considerable research efforts have been devoted to exploring new electrode materials for high capacitance, but designing clever configurations for electrodes has rarely been investigated from a structural point of view, which is also important for MSCs within a limited footprint area, in particular. This review article categorizes and arranges these “smart” design strategies of electrodes into three design concepts: layer-by-layer, scaffold-assisted and rolling origami. The corresponding strengths and challenges are comprehensively summarized, and the potential solutions to resolve these challenges are pointed out. Finally, the smart design principle of the electrodes of MSCs and key perspectives for future research in this field are outlined.

In this work, magnetoelectric MEMS sensors based on a TiN/AlN/Ni laminate are investigated for the first time in regards of the anisotropic elastic properties when using hard magnetic Nickel as magnetostrictive layer. The implications of crystalline, uniaxial and shape anisotropy are analysed arising from the anisotropic ΔE effect in differently oriented cantilevers with 25 µm length and 15&ring; spacing. The ΔE effect is derived analytically to consider the angular dependency of the different anisotropies within the sensors. In the measured frequency spectra complex profiles are observable consisting of contributions from neighbouring structures which are connected by a common electrode. The crosstalk effect is strongly depending on the cantilever orientation and reflects the anisotropic mechanical properties of the material stack. The intensity of the crosstalk effect is increasing for shortened cantilevers and narrowing distance between structures. The ΔE effect is investigated based on cantilevers of different angular spacing and of a single cantilever that is rotated in the magnetic field. The derived peak sensitivities are reaching values of 1.15 and 1.31T-1. The angular dependency of the sensitivity is found to be approximately constant for differently oriented cantilevers. In contrast, for a singly rotated cantilever an angular dependency of the 4th order is observed.

Laser photocoagulation is one of the most frequently used treatment approaches for retinal diseases such as diabetic retinopathy and macular edema. The use of model-based control, such as Model Predictive Control (MPC), enhances a safe and effective treatment by guaranteeing temperature bounds. In general, real-time requirements for model-based control designs are not met since the temperature distribution in the eye fundus is governed by a heat equation with a nonlinear parameter dependency. This issue is circumvented by representing the model by a lower-dimensional system which well-approximates the original model, including the parametric dependency. We combine a global-basis approach with the discrete empirical interpolation method, tailor its hyperparameters to laser photocoagulation, and show its superiority in comparison to a recently proposed method based on Taylor-series approximation. Its effectiveness is measured in computation time for MPC. We further present a case study to estimate the range of absorption parameters in porcine eyes, and by means of a theoretical and numerical sensitivity analysis we show that the sensitivity of the temperature increase is higher with respect to the absorption coefficient of the retinal pigment epithelium (RPE) than of the choroid’s.

The C-H activation and subsequent carbonylation mediated by metal complexes, i. e., Rh(I) complexes, has drawn considerable attention in the past. To extend the mechanistic insight from Rh complexes featuring monodentate ligands like P(Me)3 towards more active bisphosphines (PLP), a computationally derived fully conclusive mechanistic picture of the Rh(I)-catalyzed C-H activation and carbonylation is presented here. Depending on the nature of the bisphosphine ligand, the highest lying transition state (TS) is associated either to the initial C-H activation in [Rh(PLP)(CO)(Cl)] or to the rearrangement of the chloride in [Rh(PLP)(H)(R)(Cl)]. The chloride rearrangement was found to play a key role in the subsequent carbonylation. A set of 20 complexes of different architectures was studied, in order to fine tune the C-H activation in a knowledge-driven approach. The computational analysis suggests that a flexible ligand architecture with aromatic rings can potentially increase the performance of Rh-based catalysts for the C-H activation.

The principle of droplet-based microfluidics was used for the characterization of dose/response functions of the soil bacteria Rhodococcus sp. and Chromobacterium vaccinii using a combination of optical and electrical sensors for the detection of bacterial growth and metabolic activity. For electrical characterization, a micro flow-through impedance module was developed which assessed the response of bacterial populations inside 500 nL fluid segments without direct galvanic contact between the electrodes and the electrolyte. It was found that the impedance sensor can detect an increase in cell density and is particularly suited for monitoring the metabolic response due to changes in the cultivation medium inside the separated fluid segments. Due to this sensitivity, the sensor is useful for investigating growing bacteria or cell cultures in small fluid compartments and obtaining highly resolved dose-response functions by microfluid segment sequences. The impedimetric data agree well with the optical data concerning the characteristic response of bacteria populations in the different concentration regions of heavy metal ions. However, the sensor supplies valuable complementary data on metabolic activity in case of low or negligible cell division rates.

A multistage optimization method is developed yielding Tesla valves that are efficient even at low flow rates, characteristic, e.g., for almost all microfluidic systems, where passive valves have intrinsic advantages over active ones. We report on optimized structures that show a diodicity of up to 1.8 already at flow rates of 20 μl s^-1 corresponding to a Reynolds number of 36. Centerpiece of the design is a topological optimization based on the finite element method. It is set-up to yield easy-to-fabricate valve structures with a small footprint that can be directly used in microfluidic systems. Our numerical two-dimensional optimization takes into account the finite height of the channel approximately by means of a so-called shallow-channel approximation. Based on the three-dimensionally extruded optimized designs, various test structures were fabricated using standard, widely available microsystem manufacturing techniques. The manufacturing process is described in detail since it can be used for the production of similar cost-effective microfluidic systems. For the experimentally fabricated chips, the efficiency of the different valve designs, i.e., the diodicity defined as the ratio of the measured pressure drops in backward and forward flow directions, respectively, is measured and compared to theoretical predictions obtained from full 3D calculations of the Tesla valves. Good agreement is found. In addition to the direct measurement of the diodicities, the flow profiles in the fabricated test structures are determined using a two-dimensional microscopic particle image velocimetry (μPIV) method. Again, a reasonable good agreement of the measured flow profiles with simulated predictions is observed.

Polyethersulfone (PES) is a widely used polymer in consumer and technical products. An important application is PES membranes used in the biopharmaceutical industry for sterilizing-grade filtration and for filtration of food and beverages. For both uses, detailed information about migrating compounds that can be extracted from the polymeric material into a liquid must be gathered. In the pharmaceutical industry, comprehensive extractables studies are required for contact materials, and the data is used in the qualification of the process equipment. PES is generated via polycondensation, which forms cyclic oligomers as a by-product of the reaction. However, no structural information is available for these cyclic oligomers so far. In this publication, we present the analytical determination of PES cyclic oligomers. Their presence in extracts of PES membrane filters is confirmed. The structure of the PES cyclic trimer is elucidated by X-ray and NMR investigation, obtained as crystals from the sublimation of the PES raw material. A strategy is shown to assess the toxicity of such cyclic oligomers and to derive a permitted daily exposure (PDE). The data will reduce the levels of unknowns in extractables and leachables screenings and supports the risk assessment of PES sterile filters.

Light-induced degradation (LID) in boron-doped Czochralski grown (CZ) silicon is a severe problem for silicon devices such as solar cells or radiation detectors. Herein, boron-doped CZ silicon is investigated by low-temperature photoluminescence (LTPL) spectroscopy. An LID-related photoluminescence peak is already found while analyzing indium-doped p-type silicon samples and is associated with the ASi-Sii defect model. Herein, it is investigated whether a similar peak is present in the spectra of boron-doped p-type CZ silicon samples. The presence of change in the photoluminescence signal intensity due to activation of the boron defect is investigated as well. Numerous measurements on boron-doped samples are made. For this purpose, samples with four different boron doping concentrations are analyzed. The treatments for activation of the boron defect are based on the LID cycle. During an LID cycle, an additional peak or shoulder neither in the areas of the boron-bound exciton transverse acoustic and nonphonon-assisted peaks (BTA, BNP) nor in the area of the boron-bound exciton transverse optical phonon-assisted peak (BTO) is found. The defect formation also does not lead to a lower photoluminescence (PL) intensity ratio BTO(BE)/ITO(FE).

We propose a model predictive control (MPC) approach for minimising the social distancing and quarantine measures during a pandemic while maintaining a hard infection cap. To this end, we study the admissible and the maximal robust positively invariant set (MRPI) of the standard SEIR compartmental model with control inputs. Exploiting the fact that in the MRPI all restrictions can be lifted without violating the infection cap, we choose a suitable subset of the MRPI to define terminal constraints in our MPC routine and show that the number of infected people decays exponentially within this set. Furthermore, under mild assumptions we prove existence of a uniform bound on the time required to reach this terminal region (without violating the infection cap) starting in the admissible set. The findings are substantiated based on a numerical case study.

Mechanical ventilation systems require a device for measuring the air flow provided to a patient in order to monitor and ensure the correct quantity of air proportionated to the patient, this device is the air flow sensor. At the beginning of the COVID-19 pandemic, flow sensors were not available in Peru because of the international supply shortage. In this context, a novel air flow sensor based on an orifice plate and an intelligent transducer was developed to form an integrated device. The proposed design was focused on simple manufacturing requirements for mass production in a developing country. CAD and CAE techniques were used in the design stage, and a mathematical model of the device was proposed and calibrated experimentally for the measured data transduction. The device was tested in its real working conditions and was therefore implemented in a breathing circuit connected to a low-cost mechanical ventilation system. Results indicate that the designed air flow sensor/transducer is a low-cost complete medical device for mechanical ventilators that is able to provide all the ventilation parameters by an equivalent electrical signal to directly display the following factors: air flow, pressure and volume over time. The evaluation of the designed sensor transducer was performed according to sundry transducer parameters such as geometrical parameters, material parameters and adaptive coefficients in the main transduction algorithm; in effect, the variety of the described results were achieved by the faster response time and robustness proportionated by transducers of nanostructures based on Anodic Aluminum Oxide (AAO), which enhanced the designed sensor/transducer (ST) during operation in intricate geographic places, such as the Andes mountains of Peru.

Polydopamine (PDA) as a carbon source and a versatile coating material has been widely studied in rechargeable battery electrodes. However, it is rare to directly utilize PDA as an organic anode for ion storage, especially in potassium-ion batteries (PIBs). In this work, modified PDA (MPDA-350) with a porous structure is synthesized by collective methods of template-assisted and low-temperature pyrolysis, which endows PDA with large ion diffusion tunnels and increased active sites for K+ ion storage. Moreover, contrast experiments demonstrate that the annealing process with an appropriate temperature can increase the content and activity of electroactive groups in MPDA-350. The prepared MPDA-350 is first applied to PIBs that deliver high reversible capacity (384.9 mA h g^-1 at 100 mA g^-1) and very stable cyclability (99.94% capacity retention after 500 cycles). This work provides a new insight for the expansion of high-performance organic anodes for PIBs.

Potassium-ion batteries (PIBs) are considered potential candidates for large-scale energy storage applications with cost superiority. However, the development of PIBs is severely restricted by the sluggish electrochemical kinetics and severe volume expansion of anode materials. Herein, CoSe2 reinforced nitrogen-doped carbon composites (CoSe2C) are synthesized via a simple solution-based etching-coating method and further studied as high-performance anodes for PIBs. Electrochemical characterization studies indicate that the potassium storage performance of CoSe2@C composite anodes relies on the initial mass ratio of CoSe2 nanosheets and carbon precursors (that is dopamine hydrochloride) during the synthesis process. In the case of the mass ratio of CoSe2 nanosheets and dopamine hydrochloride being 1 : 1, the as-obtained CoSe2@C-1 : 1 anode exhibits a high reversible capacity (366.1 mA h g^-1 at 0.1 A g^-1 after 100 cycles), an excellent long-cycle stability (237.6 mA h g^-1 at 1.0 A g^-1 after 1000 cycles), and a good rate capability (281.5 mA h g^-1 at 5.0 A g^-1). The optimum performance of CoSe2@C-1 : 1 as a PIB anode in terms of cycling stability and kinetics is attributed to the uniform distribution of CoSe2 nanoparticles inside the carbon matrix.

Renewable fuel generation is essential for a low carbon footprint economy. Thus, over the last five decades, a significant effort has been dedicated towards increasing the performance of solar fuels generating devices. Specifically, the solar to hydrogen efficiency of photoelectrochemical cells has progressed steadily towards its fundamental limit, and the faradaic efficiency towards valuable products in CO2 reduction systems has increased dramatically. However, there are still numerous scientific and engineering challenges that must be overcame in order to turn solar fuels into a viable technology. At the electrode and device level, the conversion efficiency, stability and products selectivity must be increased significantly. Meanwhile, these performance metrics must be maintained when scaling up devices and systems while maintaining an acceptable cost and carbon footprint. This roadmap surveys different aspects of this endeavor: system benchmarking, device scaling, various approaches for photoelectrodes design, materials discovery, and catalysis. Each of the sections in the roadmap focuses on a single topic, discussing the state of the art, the key challenges and advancements required to meet them. The roadmap can be used as a guide for researchers and funding agencies highlighting the most pressing needs of the field.

The deuteron transverse relaxation properties of polyethylene oxide melts of four different molecular weights, covering the range from the onset of entanglements to the regime of fully entangled chains, are investigated using Hahn echo decays over an extensive time interval up to ten times the effective transverse spin relaxation time. The results are compared to predictions based on the Rouse and reptation formalisms, taking into account the dynamical heterogeneity of linear polymer chains produced by the end segments. The experimental results can be described qualitatively by a combination of both models, with the contribution of reptation dynamics increasing with growing chain length. The transition is continuous, rather than being characterized by sharp regime boundaries. Up to a molecular weight of 300.000 g/mol, the predicted limit of pure reptation dynamics is not yet reached. Quantitative deviations from the predicted decays as computed by numerical procedures become observable toward the long-time limit of the Hahn echo decays and are being discussed in terms of shortcomings of the available reptation theories.

Let Qn,d denote the random combinatorial matrix whose rows are independent of one another and such that each row is sampled uniformly at random from the subset of vectors in {0,1}n having precisely d entries equal to 1. We present a short proof of the fact that P[det⁡(Qn,d)=0]=O(n1/2log3/2⁡nd)=o(1), whenever ω(n1/2log3/2⁡n)=d≤n/2. In particular, our proof accommodates sparse random combinatorial matrices in the sense that d=o(n) is allowed. We also consider the singularity of deterministic integer matrices A randomly perturbed by a sparse combinatorial matrix. In particular, we prove that P[det⁡(A+Qn,d)=0]=O(n1/2log3/2⁡nd), again, whenever ω(n1/2log3/2⁡n)=d≤n/2 and A has the property that (1,-d) is not an eigenpair of A.

Droplet-based microfluidic screening techniques can benefit from interfacing established microtiter plate-based screening and sample management workflows. Interfacing tools are required both for loading preconfigured microtiter-plate (MTP)-based sample collections into droplets and for dispensing the used droplets samples back into MTPs for subsequent storage or further processing. Here, we present a collection of Digital Microfluidic Pipetting Tips (DMPTs) with integrated facilities for droplet generation and manipulation together with a robotic system for its operation. This combination serves as a bidirectional sampling interface for sample transfer from wells into droplets (w2d) and vice versa droplets into wells (d2w). The DMPT were designed to fit into 96-deep-well MTPs and prepared from glass by means of microsystems technology. The aspirated samples are converted into the channel-confined droplets’ sequences separated by an immiscible carrier medium. To comply with the demands of dose-response assays, up to three additional assay compound solutions can be added to the sample droplets. To enable different procedural assay protocols, four different DMPT variants were made. In this way, droplet series with gradually changing composition can be generated for, e.g., 2D screening purposes. The developed DMPT and their common fluidic connector are described here. To handle the opposite transfer d2w, a robotic transfer system was set up and is described briefly.

Microtoxicology is concerned with the toxic effects of small amounts of substances. This review paper discusses the application of small amounts of noxious substances for toxicological investigation in small volumes. The vigorous development of miniaturized methods in microfluidics over the last two decades involves chip-based devices, micro droplet-based procedures, and the use of micro-segmented flow for microtoxicological studies. The studies have shown that the microfluidic approach is particularly valuable for highly parallelized and combinatorial dose-response screenings. Accurate dosing and mixing of effector substances in large numbers of microcompartments supplies detailed data of dose-response functions by highly concentration-resolved assays and allows evaluation of stochastic responses in case of small separated cell ensembles and single cell experiments. The investigations demonstrate that very different biological targets can be studied using miniaturized approaches, among them bacteria, eukaryotic microorganisms, cell cultures from tissues of multicellular organisms, stem cells, and early embryonic states. Cultivation and effector exposure tests can be performed in small volumes over weeks and months, confirming that the microfluicial strategy is also applicable for slow-growing organisms. Here, the state of the art of miniaturized toxicology, particularly for studying antibiotic susceptibility, drug toxicity testing in the miniaturized system like organ-on-chip, environmental toxicology, and the characterization of combinatorial effects by two and multi-dimensional screenings, is discussed. Additionally, this review points out the practical limitations of the microtoxicology platform and discusses perspectives on future opportunities and challenges.

The paper is a continuation of Part I and contains several further results on generalized boundary triples, the corresponding Weyl functions, and applications of this technique to ordinary and partial differential operators. We establish a connection between Post's theory of boundary pairs of closed nonnegative forms on the one hand and the theory of generalized boundary triples of nonnegative symmetric operators on the other hand. Applications to the Laplacian operator on bounded domains with smooth, Lipschitz, and even rough boundary, as well as to mixed boundary value problem for the Laplacian are given. Other applications concern with the momentum, Schrödinger, and Dirac operators with local point interactions. These operators demonstrate natural occurrence of ES$ES$-generalized boundary triples with domain invariant Weyl functions and essentially selfadjoint reference operators A0.

A technical methodology of fabrication of hierarchically scaled multitude graphene nanogratings with varying pitches ranging from the micrometer down to sub 40 nm scale combined with sub 10 nm step heights on 4H and 6H semi-insulating SiC for length scale measurements is proposed. The nanogratings were fabricated using electron-beam lithography combined with dry etching of graphene, incorporating a standard semiconductor processing technology. A scientific evaluation of critical dimension, etching step heights, and surface characterization of graphene nanograting on both polytypes were compared and evaluated.

The hybrid composite materials in form of spheres based on whitlockite-related calcium phosphate, Alginate (20, 30 or 50 wt.%) and C60 Fullerene (C60; 2 or 5 wt.%) were fabricated. According to XRD, elemental analysis and SEM data, the whitlockite-related (hexagonal system, space group R3c) calcium phosphate containing 0.42 wt.% of sodium was obtained in the form of particles with size 50-80 nm. It has been found that the addition of Alginate (20 wt.%) to prepared calcium phosphate leads to an increase in the compressive strength of composite by two times (from 137 to 358 MPa), and value of Young's modulus on 20% (from 460 to 558 MPa), while the presence of C60 in composition did not significant influence on this characteristic. The antibacterial activity of prepared composites with different composition and amounts (2.5, 5 or 10 mM) against Lactobacillus rhamnosus, Lactobacillus salivarius, Staphylococcus aureus and Pseudomonas aeruginosa was studied. All prepared samples did not effect on Lactobacillus. The addition of 5 wt.% C60 to phosphate-Alginate (30 wt.%) composite resulted in a tenfold decrease in the survival rate of the S. aureus strain at 5 and 10 mM of samples while P. aeruginosa was less sensitive to action of this sample and inhibition of bacteria growth was occurred only at its amount 10 mM. Thus, the results of mechanical properties and impact of created nanostructured hybrid composites on normal human microbiota (Lactobacillus) as well as pathogenic strain (S. aureus and P. aeruginosa) indicate the suitability of these promising materials for further biological test for bone therapy.

In this paper, we study a solution approach for set optimization problems with respect to the lower set less relation. This approach can serve as a base for numerically solving set optimization problems by using established solvers from multiobjective optimization. Our strategy consists of deriving a parametric family of multiobjective optimization problems whose optimal solution sets approximate, in a specific sense, that of the set-valued problem with arbitrary accuracy. We also examine particular classes of set-valued mappings for which the corresponding set optimization problem is equivalent to a multiobjective optimization problem in the generated family. Surprisingly, this includes set-valued mappings with a convex graph.

The development of an effective therapy aimed at restoring muscle dysfunctions in clinical and sports medicine, as well as optimizing working activity in general remains an urgent task today. Modern nanobiotechnologies are able to solve many clinical and social health problems, in particular, they offer new therapeutic approaches using biocompatible and bioavailable nanostructures with specific bioactivity. Therefore, the nanosized carbon molecule, C60 fullerene, as a powerful antioxidant, is very attractive. In this study, a comparative analysis of the dynamic of muscle soleus fatigue processes in rats was conducted using 50 Hz stimulation for 5 s with three consistent pools after intraperitoneal administration of the following antioxidants: C60 fullerene (a daily dose of 1 mg/kg one hour prior to the start of the experiment) and N-acetylcysteine (NAC; a daily dose of 150 mg/kg one hour prior to the start of the experiment) during five days. Changes in the integrated power of muscle contraction, levels of the maximum and minimum contraction force generation, time of reduction of the contraction force by 50% of its maximum value, achievement of the maximum force response, and delay of the beginning of a single contraction force response were analyzed as biomechanical markers of fatigue processes. Levels of creatinine, creatine phosphokinase, lactate, and lactate dehydrogenase, as well as pro- and antioxidant balance (thiobarbituric acid reactive substances, hydrogen peroxide, reduced glutathione, and catalase activity) in the blood of rats were analyzed as biochemical markers of fatigue processes. The obtained data indicate that applied therapeutic drugs have the most significant effects on the 2nd and especially the 3rd stimulation pools. Thus, the application of C60 fullerene has a (50-80)% stronger effect on the resumption of muscle biomechanics after the beginning of fatigue than NAC on the first day of the experiment. There is a clear trend toward a positive change in all studied biochemical parameters by about (12-15)% after therapeutic administration of NAC and by (20-25)% after using C60 fullerene throughout the experiment. These findings demonstrate the promise of using C60 fullerenes as potential therapeutic nanoagents that can reduce or adjust the pathological conditions of the muscular system that occur during fatigue processes in skeletal muscles.

Traditional power grids are mainly based on centralized power generation and subsequent distribution. The increasing penetration of distributed renewable energy sources and the growing number of electrical loads is creating difficulties in balancing supply and demand and threatens the secure and efficient operation of power grids. At the same time, households hold an increasing amount of flexibility, which can be exploited by demand-side management to decrease customer cost and support grid operation. Compared to the collection of individual flexibilities, aggregation reduces optimization complexity, protects households' privacy, and lowers the communication effort. In mathematical terms, each flexibility is modeled by a set of power profiles, and the aggregated flexibility is modeled by the Minkowski sum of individual flexibilities. As the exact Minkowski sum calculation is generally computationally prohibitive, various approximations can be found in the literature. The main contribution of this paper is a comparative evaluation of several approximation algorithms in terms of novel quality criteria, computational complexity, and communication effort using realistic data. Furthermore, we investigate the dependence of selected comparison criteria on the time horizon length and on the number of households. Our results indicate that none of the algorithms perform satisfactorily in all categories. Hence, we provide guidelines on the application-dependent algorithm choice. Moreover, we demonstrate a major drawback of some inner approximations, namely that they may lead to situations in which not using the flexibility is impossible, which may be suboptimal in certain situations.

Nash-Williams proved that every graph has a well-balanced orientation. A key ingredient in his proof is admissible odd-vertex pairings. We show that for two slightly different definitions of admissible odd-vertex pairings, deciding whether a given odd-vertex pairing is admissible is co-NP-complete. This resolves a question of Frank. We also show that deciding whether a given graph has an orientation that satisfies arbitrary local arc-connectivity requirements is NP-complete.

The ε-constraint method is a well-known scalarization technique used for multiobjective optimization. We explore how to properly define the step size parameter of the method in order to guarantee its exactness when dealing with biobjective nonlinear integer problems. Under specific assumptions, we prove that the number of subproblems that the method needs to address to detect the complete Pareto front is finite. We report numerical results on portfolio optimization instances built on real-world data and show a comparison with an existing criterion space algorithm.

In this paper, we provide insights on how much testing and social distancing is required to control COVID-19. To this end, we develop a compartmental model that accounts for key aspects of the disease: incubation time, age-dependent symptom severity, and testing and hospitalization delays; the model's parameters are chosen based on medical evidence, and, for concreteness, adapted to the German situation. Then, optimal mass-testing and age-dependent social distancing policies are determined by solving optimal control problems both in open loop and within a model predictive control framework. We aim to minimize testing and/or social distancing until herd immunity sets in under a constraint on the number of available intensive care units. We find that an early and short lockdown is inevitable but can be slowly relaxed over the following months.

Carbon nanomaterials have become a promising anode material for potassium-ion batteries (KIBs) due to their abundant resources, low cost, and excellent conductivity. However, among carbon materials, the sluggish reaction kinetics and inferior cycle life severely restrict their commercial development as KIBs anodes. It is still a huge challenge to develop carbon materials with various structural advantages and ideal electrochemical properties. Therefore, it is imperative to find a carbon material with heteroatom doping and suitable nanostructure to achieve excellent electrochemical performance. Benefiting from a Na2SO4 template-assisted method and KOH activation process, the KOH activated nitrogen and oxygen co-doped tubular carbon (KNOCTC) material with a porous structure exhibits an impressive reversible capacity of 343 mAh g^-1 at 50 mA g^-1 and an improved cyclability of 137 mAh g^-1 at 2 A g^-1 after 3000 cycles with almost no capacity decay. The kinetic analysis indicates that the storage mechanism in KNOCTC is attributed to the pseudocapacitive process during cycling. Furthermore, the new synthesis route of KNOCTC provides a new opportunity to explore carbon-based potassium storage anode materials with high capacity and cycling performance.

We show how a posteriori goal oriented error estimation can be used to efficiently solve the subproblems occurring in a model predictive control (MPC) algorithm. In MPC, only an initial part of a computed solution is implemented as a feedback, which motivates grid refinement particularly tailored to this context. To this end, we present a truncated cost functional as an objective for goal oriented adaptivity and prove under stabilizability assumptions that error indicators decay exponentially outside the support of this quantity. This leads to very efficient time and space discretizations for MPC, which we will illustrate by means of various numerical examples.

In this letter we investigate data-driven predictive control of discrete-time linear descriptor systems. Specifically, we give a tailored variant of Willems' fundamental lemma, which shows that for descriptor systems the non-parametric modeling via a Hankel matrix requires less data compared to linear time-invariant systems without algebraic constraints. Moreover, we use this description to propose a data-driven framework for optimal control and predictive control of discrete-time linear descriptor systems. For the latter, we provide a sufficient stability condition for receding-horizon control before we illustrate our findings with an example.

Well-defined nanostructuring over size, shape, spatial configuration, and multi-combination is a feasible concept to reach unique properties of nanostructure arrays, while satisfying such broad and stringent requirements with conventional techniques is challenging. Here, we report designable anodic aluminium oxide templates to address this challenge by achieving well-defined pore features within templates in terms of in-plane and out-of-plane shape, size, spatial configuration, and pore combination. The structural designability of template pores arises from designing of unequal aluminium anodization rates at different anodization voltages, and further relies on a systematic blueprint guiding pore diversification. Starting from the designable templates, we realize a series of nanostructures that inherit equal structural controllability relative to their template counterparts. Proof-of-concept applications based on such nanostructures demonstrate boosted performance. In light of the broad selectivity and high controllability, designable templates will provide a useful platform for well-defined nanostructuring.

Surface-enhanced Raman scattering (SERS) is a label-free and accurate analytical technique for the detection of a broad range of various analytes such as, biomolecules, pesticides, petrochemicals, as well as, cellular and other biological systems. A key component for the SERS analysis is the substrate which is required to be equipped with plasmonic features of metal nanostructures that directly interact with light and targeted analytes. Either metal nanoparticles can be deposited on the solid support (glass or silicon) which is suitable for stationary SERS analysis or dispersed in the solution (freely moving nanoparticles). Besides these routinely utilizing SERS substrates, polymer-metal composite particles are promising for sustained SERS analysis where metal nanoparticles act as plasmon-active (hence SERS-active) components and polymer particles act as support to the metal nanoparticles. Composite sensor particles provide 3D interaction possibilities for analytes, suitable for stationary, continuous, and sequential analysis, and they are reusable/regenerated. Therefore, this review is focused on the experimental procedures for the development of multiscale, uniform, and reproducible composite sensor particles together with their application for SERS analysis. The microfluidic reaction technique is highly versatile in the production of uniform and size-tunable composite particles, as well as, for conducting SERS analysis.

The relationship between linear relations and matrix pencils is investigated. Given a linear relation, we introduce its Weyr characteristic. If the linear relation is the range (or the kernel) representation of a given matrix pencil, we show that there is a correspondence between this characteristic and the Kronecker canonical form of the pencil. This relationship is exploited to obtain estimations on the invariant characteristics of matrix pencils under rank one perturbations.

Functional biomechanical parameters of muscle soleus contraction in rats as well as selected blood biochemical parameters were studied during the first 3 days of post-traumatic syndrome progression caused by the destruction of muscle cells by compression. Single administration of the antioxidant C60 fullerene and the selective agonist of TRPM8 channels menthol were used as therapeutic agents. Injection of C60 fullerene at a concentration of 1 mg/kg into the damaged muscle improved its contractile function by 25-28%. The use of combined injections of C60 fullerene and menthol (at the concentration 1 mg/kg) improved this index by additional 27-39% and simultaneously stabilized the decrease in muscle strength observed throughout the experiment. A tendency towards a decrease in the indexes of the above described biochemical parameters by 10-15% were found with the therapeutic administration of C60 fullerene. With combined injections of C60 fullerene and menthol, the above described biochemical parameters decreased by an additional 17-24%. The synergism between the action of menthol and C60 fullerene on the post-traumatic recovery of skeletal muscle function opens up new perspectives for the clinical application of this combination therapy.

Surface-enhanced Raman scattering (SERS) is one of the most powerful analytical techniques for the identification of molecules. The substrate, on which SERS is dependent, contains regions of nanoscale gaps (hotspots) that hold the ability to concentrate incident electromagnetic fields and effectively amplify vibrational scattering signals of adsorbed analytes. While surface plasmon resonance from metal nanostructures is a central focus for the SERS effect, the support of polymers can be significantly advantageous to provide larger exposure of structured metal surfaces for efficient interactions with analytes. Characteristics of the polymer particles such as softness, flexibility, swellability, porosity, optical transparency, metal-loading ability, and high surface area can allow diffusion of analytes and penetrating light deeply that can enormously amplify sensing outcomes. As polymer-supported plasmon-active sensor particles can emerge as versatile SERS substrates, the microfluidic platform is promising for the generation of sensor particles as well as for performing sequential SERS analysis of multiple analytes. Therefore, in this perspective article, the development of multifunctional polymer-metal composite particles, and their applications as potential sensors for SERS sensing through microfluidics are presented. A detailed background from the beginning of the SERS field and perspectives for the multifunctional sensor particles for efficient SERS sensing are provided.

We explore the atomic structures and electronic properties of the As-terminated GaAs(001) surface in the presence of hydrogen based on ab initio density functional theory. We calculate a phase diagram dependent on the chemical potentials of As and H, showing which surface reconstruction is the most stable for a given set of chemical potentials. The findings are supported by the calculation of energy landscapes of the surfaces, which indicate possible H bonding sites as well as the density of states, which show the effect of hydrogen adsorption on the states near the fundamental band gap.

We study model predictive control for singular differential-algebraic equations with higher index. This is a novelty when compared to the literature where only regular differential-algebraic equations with additional assumptions on the index and/or controllability are considered. By regularisation techniques, we are able to derive an equivalent optimal control problem for an ordinary differential equation to which well-known model predictive control techniques can be applied. This allows the construction of terminal constraints and costs such that the origin is asymptotically stable w.r.t. the resulting closed-loop system.

The personal risks of infection, as well as the conditions for achieving herd immunity, are strongly dependent on an individual’s response to the infective agents on the one hand, and the individual’s reactions to vaccination on the other hand. The main goal of this work is to illustrate the importance of quantitative individual effects for disease risk in a simple way. The applied model was able to illustrate the quantitative effects, in the cases of different individual reactions, after exposition to viruses or bacteria and vaccines. The model was based on simple kinetic equations for stimulation of antibody production using different concentrations of the infective agent, vaccine and antibodies. It gave a qualitative explanation for the individual differences in breakthrough risks and different requirements concerning a second, third or further vaccinations, reconsidering different efficiencies of the stimulation of an immune reaction.

Among the existing machine learning frameworks, reservoir computing demonstrates fast and low-cost training, and its suitability for implementation in various physical systems. This Comment reports on how aspects of reservoir computing can be applied to classical forecasting methods to accelerate the learning process, and highlights a new approach that makes the hardware implementation of traditional machine learning algorithms practicable in electronic and photonic systems.

In a single-objective setting, nonconvex quadratic problems can equivalently be reformulated as convex problems over the cone of completely positive matrices. In small dimensions this cone equals the cone of matrices which are entrywise nonnegative and positive semidefinite, so the convex reformulation can be solved via SDP solvers. Considering multiobjective nonconvex quadratic problems, naturally the question arises, whether the advantage of convex reformulations extends to the multicriteria framework. In this note, we show that this approach only finds the supported nondominated points, which can already be found by using the weighted sum scalarization of the multiobjective quadratic problem, i.e. it is not suitable for multiobjective nonconvex problems.

Ratiometric electrochemical sensors can effectively reduce system errors and environmental interference during the detection of a target, affording good sensitivity, reproducibility, and a linear response range. However, traditional proportional electrochemical sensors are limited by the need for complex modifications and the lack of internal reference probes. In this study, we developed a ratiometric electrochemical sensing platform based on nickel nanoarrays as a self-supporting electrode (NiNASSE) by using an anodic alumina oxide template method. An internal reference probe was developed based on nickel nanoparticles (NiNPs) as nickel nanoarrays, presenting a facile modification process and stable redox signal. Furthermore, the highly ordered nanoarray structure expands the specific surface area of NiNASSE and accelerates the electron transfer rate. This new self-supporting proportional electrochemical sensor was successfully applied for the detection of dopamine and displayed good electrocatalytic ability, stability, and feasibility.

Set-optimization has attracted increasing interest in the last years, as for instance uncertain multiobjective optimization problems lead to such problems with a set-valued objective function. Thereby, from a practical point of view, most of all the so-called set approach is of interest. However, optimality conditions for these problems, for instance using directional derivatives, are still very limited. The key aspect for a useful directional derivative is the definition of a useful set difference for the evaluation of the numerator in the difference quotient. We present here a new set difference which avoids the use of a convex hull and which applies to arbitrary convex sets, and not to strictly convex sets only. The new set difference is based on the new concept of generalized Steiner sets. We introduce the Banach space of generalized Steiner sets as well as anembedding of convex sets in this space using Steiner points.In this Banach space we can easily define a difference and a directional derivative. We use the latter for new optimality conditions for set optimization. Numerical examples illustrate the new concepts.

Building the desirable superstructure of polyethylene is one of the important topics for developing high value-added products, which brings potential benefits for society and sustainable development. Crystalline order is the ubiquitous superstructure for enhancing mechanical properties of polymeric materials. In this work, polystyrene copolymers (c-PS) are incorporated into pores of silica through the wet-impregnation procedure of styrene and p-chloromethyl styrene followed by the in-situ free-radical copolymerization. Metallocene catalyst is further immobilized on supported silica. This incorporated c-PS is proved to be coated on the surface of silica pore walls rather than blocking the interparticle channels. The swelling behavior of c-PS inside the pores are performed by pulsed field gradient NMR (PFG-NMR) and thermoporosimetry (TPM-DSC), where a swelling behavior is shown in the toluene owing to the matched solubility parameters between the c-PS and toluene. According to the swelling behavior of c-PS confined in the pores, a compartmentalization is created hindering the formation of chain overlaps and increasing the crystallinity order of nascent polymers. As a result, the nascent polyethylene with a high crystallinity (i.e., bulk crystallinity Xc,DSC=72.9 % and linear crystallinity Xc,WAXD=90.5 %) is synthesized. There is a considerable activity (i.e., 3.8×106 g PE&hahog;(molZr&hahog;h)^-1) at 70&ring;C. Finally, the particle morphology of the nascent polyethylene is investigated based on the swelling behavior of c-PS.

In this paper, we derive an upper estimate of the Clarke subdifferential of marginal functions in Banach spaces. The structure of the upper estimate is very similar to other results already obtained in the literature. The novelty lies on the fact that we derive our assertions in general Banach spaces, and avoid the use of the Asplund assumption.

Fabricating highly homogeneous plasmonic nanostructures over a large area and optically evaluating their structural quality are challenging. Here, we propose an elegant approach to achieve various dense nanoparticle arrays with tunable symmetries over centimeter-scale dimensions and optically evaluate the structural quality by spatially mapping nonlinear emissions from L-, U-, and O-shaped individual nanoparticles. In particular, the spectral overlapping of the second harmonic (SH) and two-photon luminescence (TPL) emissions is separated, and excitation polarization dependence and spatial fluctuations of the nonlinear signal across the nanostructures are investigated. Narrow Gaussian-distributed peaks in the intensity histogram of SH and TPL emissions confirm the high-level uniformity of the fabricated arrays. Distinct spatial distributions of SH and TPL emissions are observed, and their spatial correlation is very weak over large-area nanostructures. Furthermore, SH signals are demonstrated as a more sensitive indicator of the structural quality of nanoparticle arrays. Our findings not only offer an efficient way of constructing versatile large-scale nanostructures but also enable spatial nonlinear optics tailoring for applications of nano-optics and quantum information.

Modern smart grids are required to transport electricity along transmission lines from the renewable energy sources to the customer’s demand in an efficient manner. It is inevitable that power is lost along these lines due to active as well as reactive power flows. However, the losses caused by reactive power flows can be reduced by optimizing the power factor. Therefore, we propose a power flow optimization problem aiming to reduce losses by controlling the power factors within the low-voltage electricity grid online. Furthermore, we show the potential of the proposed scheme in a numerical case study for two scenarios based on real-world data provided by a German distribution system operator.

Laser photocoagulation is one of the most frequently used treatment approaches in ophthalmology for a variety of retinal diseases. Depending on indication, treatment intensity varies from application of specific micro injuries down to gentle temperature increases without inducing cell damage. Especially for the latter, proper energy dosing is still a challenging issue, which mostly relies on the physician's experience. Pulsed laser photoacoustic temperature measurement has already proven its ability for automated irradiation control during laser treatment but suffers from a comparatively high instrumental effort due to combination with a conventional continuous wave treatment laser. In this paper, a simplified setup with a single pulsed laser at 10 kHz repetition rate is presented. The setup combines the instrumentation for treatment as well as temperature measurement and control in a single device. In order to compare the solely pulsed heating with continuous wave (cw) tissue heating, pulse energies of 4 [my]J were applied with a repetition rate of 1 kHz to probe the temperature rise, respectively. With the same average laser power of 60 mW an almost identical temporal temperature course was retrieved in both irradiation modes as expected. The ability to reach and maintain a chosen aim temperature of 41 &ring;C is demonstrated by means of model predictive control (MPC) and extended Kalman filtering at a the measurement rate of 250 Hz with an accuracy of less than ±0.1 &ring;C. A major advantage of optimization-based control techniques like MPC is their capability of rigorously ensuring constraints, e.g., temperature limits, and thus, realizing a more reliable and secure temperature control during retinal laser irradiation.

We present an approach for state and parameter estimation in retinal laser treatment by a novel setup where both measurement and heating is performed by a single laser. In this medical application, the temperature that is induced by the laser in the patients eye is critical for a successful and safe treatment. To this end, we pursue a model-based approach using a model given by a heat diffusion equation on a cylindrical domain, where the source term is given by the absorbed laser power. The model is parametric in the sense that it involves an absorption coefficient, which depends on the treatment spot and plays a central role in the input-output behavior of the system. After discretization, we apply a particularly suited parametric model order reduction to ensure real-time tractability while retaining parameter dependence. We augment known state estimation techniques, i.e., extended Kalman filtering and moving horizon estimation, with parameter estimation to estimate the absorption coefficient and the current state of the system. Eventually, we show first results for simulated and experimental data from porcine eyes. We find that, regarding convergence speed, the moving horizon estimation slightly outperforms the extended Kalman filter on measurement data in terms of parameter and state estimation, however, on simulated data the results are very similar.

We derive sufficient conditions for strict dissipativity for optimal control of linear evolution equations on Hilbert spaces with a cost functional including linear and quadratic terms. We show that strict dissipativity with a particular storage function is equivalent to ellipticity of a Lyapunov-like operator. Further we prove under a spectral decomposition assumption of the underlying generator and an orthogonality condition of the resulting subspaces that this ellipticity property holds under a detectability assumption. We illustrate our result by means of an example involving a heat equation on a one-dimensional domain.

LiCoO2 (LCO) is the most successful commercial cathode for lithium-ion batteries due to its high theoretical specific capacity (274 mA h g^-1). However, LCO-based batteries show a significantly high degree of instability in cycling performance and severe capacity fading as voltages exceed 4.35 V versus Li/Li+. Herein, a carbon nanotube macrofilm (CMF) was used as a current collector for addressing the long-standing issues, which demonstrate LCO with the first specific capacities of 191.1 and 180.1 mA h g^-1 after 300 cycles, at 4.5 V. The excellent results are ascribed to the interactions between decomposed electrolytes and carbon nanotubes, which ensure that decomposition products around the cathode are cleaned timely by the current collector cleaner. Therefore an ultrathin cathode electrolyte interphase is obtained and keeps the feature in the subsequent cycles. The assembled LCO-based pouch cell also indicates a high energy density of 523 W h kg^-1 after 200 cycles. This work presents novel insights into cathodes with stable cycling at high voltages.

The survey highlights some of the research topics which have attracted attention in the last two decades within the area of mathematical optimization of multiple objective functions. We give insights into topics where a huge progress can be seen within the last years. We give short introductions to the specific sub-fields as well as some selected references for further reading. Primarily, the survey covers the progress in the development of algorithms. In particular, we discuss publicly available solvers and approaches for new problem classes such as non-convex and mixed integer problems. Moreover, bilevel optimization problems and the handling of uncertainties by robust approaches and their relation to set optimization are presented. In addition, we discuss why numerical approaches which do not use scalarization techniques are of interest.

It is proposed in this research some suggestions and applications to enhance and care of the hearing health in noisy cities, such as for example, the noise that is caused by traffic, engines from factories and imprudent behavior from drivers and street sellers (as it happens in Peruvian cities). In this research, it was analyzed many techniques according to propose enhancement of the health audition by engineering analysis of the noise cancellation and advanced sensors/actuators (microphones and loudspeakers) that were based in nanostructures, because to achieve this objective. Therefore, it is expected that this research could be a support for institutions, which need technical analysis results, regarding to study the necessity to care the hearing health in noisy cities, such as for example, many hospitals, homes, universities and schools that are located near noisy avenues cannot get attenuation of noise, if there are not noise cancellation systems to care the hearing health.

In this study the catalytic activity of different gold and bimetallic nanoparticle solutions towards the reduction of methylene blue by sodium borohydride as a model reaction is investigated. By utilizing differently shaped gold nanoparticles, i.e., spheres, cubes, prisms and rods as well as bimetallic gold–palladium and gold-platinum core-shell nanorods, we evaluate the effect of the catalyst surface area as available gold surface area, the shape of the nanoparticles and the impact of added secondary metals in case of bimetallic nanorods. We track the reaction by UV/Vis measurements in the range of 190-850 nm every 60 s. It is assumed that the gold nanoparticles do not only act as a unit transferring electrons from sodium borohydride towards methylene blue but can promote the electron transfer upon plasmonic excitation. By testing different particle shapes, we could indeed demonstrate an effect of the particle shape by excluding the impact of surface area and/or surface ligands. All nanoparticle solutions showed a higher methylene blue turnover than their reference, whereby gold nanoprisms exhibited 100% turnover as no further methylene blue absorption peak was detected. The reaction rate constant k was also determined and revealed overall quicker reactions when gold or bimetallic nanoparticles were added as a catalyst, and again these were highest for nanoprisms. Furthermore, when comparing gold and bimetallic nanorods, it could be shown that through the addition of the catalytically active second metal platinum or palladium, the dye turnover was accelerated and degradation rate constants were higher compared to those of pure gold nanorods. The results explore the catalytic activity of nanoparticles, and assist in exploring further catalytic applications.

Activated 2-furfural gives intense color formation when reacted with amines, due to a ring opening reaction cascade that furnishes a conjugated molecular system. Unique colorimetric characteristic of this reaction makes it an interesting candidate for developing chemosensors operating in visible range. Among many activated 2-furfural derivatives, Meldrum's acid furfural conjugate (MAFC) recently gained significant interest as colorimetric chemosensor. MAFC has been explored as selective chemosensor for detecting amines in solution, secondary amines on polymer surfaces and even nitrogen rich amino acids (AA) in aqueous solution. In this work, the pH dependency of MAFC-AA reaction is explored. It was found that proline gives an exceptionally fast colored reaction at pH 11, whereas at other pHs, no naked eye color product formation was observed. The reaction sequence including ring opening reaction upon nucleophilic addition of cyclic amine of proline resulting in a conjugated triene was confirmed by NMR titrations. The highly pH dependent reaction can e.g., potentially be used to detect proline presence in biological samples. An even more intense color formation takes place in the reaction of natural proline derivative 4-hydroxyproline. The detection limit of proline and 4-hydroxyproline with MAFC solution was found to be 11 [my]M and 6 [my)M respectively.

Reservoir computing is a machine learning method that solves tasks using the response of a dynamical system to a certain input. As the training scheme only involves optimising the weights of the responses of the dynamical system, this method is particularly suited for hardware implementation. Furthermore, the inherent memory of dynamical systems which are suitable for use as reservoirs mean that this method has the potential to perform well on time series prediction tasks, as well as other tasks with time dependence. However, reservoir computing still requires extensive task-dependent parameter optimisation in order to achieve good performance. We demonstrate that by including a time-delayed version of the input for various time series prediction tasks, good performance can be achieved with an unoptimised reservoir. Furthermore, we show that by including the appropriate time-delayed input, one unaltered reservoir can perform well on six different time series prediction tasks at a very low computational expense. Our approach is of particular relevance to hardware implemented reservoirs, as one does not necessarily have access to pertinent optimisation parameters in physical systems but the inclusion of an additional input is generally possible.

We consider port-Hamiltonian systems from a functional analytic perspective. Dirac structures and Hamiltonians on Banach spaces are introduced, and an energy balance is proven. Further, we consider port-Hamiltonian systems on Banach manifolds, and we present some physical examples that fit into the presented theory.

Diffusion kinetics of a prior developed automated dialysis system are investigated via in situ NMR spectroscopy for an optimization of conventional and advanced polymer purification. Using a polymeric solution, mixed with the respective monomer, several parameters like starting concentration, solvent volume, and solvent exchange by flow or complete one-time exchange are varied, resulting in a significant decrease of purification time for the automated setup. With an increased solvent flow (from 0.9 to 5.5 mL/min), 5.4 h and 2000 mL of solvent are required to decrease the monomer concentration to the detection limit. Without solvent flow, which corresponds to conventional dialysis, only 9 h and 250 mL of solvent are required for the same result, which is a time- and solvent-saving development for common purification of polymers.

Carbon dioxide (CO2) emission has caused greenhouse gas pollution worldwide. Hence, strengthening CO2 recycling is necessary. CO2 electroreduction reaction (CRR) is recognized as a promising approach to utilize waste CO2. Electrocatalysts in the CRR process play a critical role in determining the selectivity and activity of CRR. Different types of electrocatalysts are introduced in this review: noble metals and their derived compounds, transition metals and their derived compounds, organic polymer, and carbon-based materials, as well as their major products, Faradaic efficiency, current density, and onset potential. Furthermore, this paper overviews the recent progress of the following two major applications of CRR according to the different energy conversion methods: electricity generation and formation of valuable carbonaceous products. Considering electricity generation devices, the electrochemical properties of metal-CO2 batteries, including Li-CO2, Na-CO2, Al-CO2, and Zn-CO2 batteries, are mainly summarized. Finally, different pathways of CO2 electroreduction to carbon-based fuels is presented, and their reaction mechanisms are illustrated. This review provides a clear and innovative insight into the entire reaction process of CRR, guiding the new electrocatalysts design, state-of-the-art analysis technique application, and reaction system innovation.

Hematopoietic stem cell (HSC) transplantation is successfully applied since the late 1950s. However, its efficacy can be impaired by insufficient numbers of donor HSCs. A promising strategy to overcome this hurdle is the use of an advanced ex vivo culture system that supports the proliferation and, at the same time, maintains the pluripotency of HSCs. Therefore, we have developed artificial 3D bone marrow-like scaffolds made of polydimethylsiloxane (PDMS) that model the natural HSC niche in vitro. These 3D PDMS scaffolds in combination with an optimized HSC culture medium allow the amplification of high numbers of undifferentiated HSCs. After 14 days in vitro cell culture, we performed transcriptome and proteome analysis. Ingenuity pathway analysis indicated that the 3D PDMS cell culture scaffolds altered PI3K/AKT/mTOR pathways and activated SREBP, HIF1α and FOXO signaling, leading to metabolic adaptations, as judged by ELISA, Western blot and metabolic flux analysis. These molecular signaling pathways can promote the expansion of HSCs and are involved in the maintenance of their pluripotency. Thus, we have shown that the 3D PDMS scaffolds activate key molecular signaling pathways to amplify the numbers of undifferentiated HSCs ex vivo effectively.

In this work we consider extensions of a conjecture due to Alspach, Mason, and Pullman from 1976. This conjecture concerns edge decompositions of tournaments into as few paths as possible. There is a natural lower bound for the number paths needed in an edge decomposition of a directed graph in terms of its degree sequence; the conjecture in question states that this bound is correct for tournaments of even order. The conjecture was recently resolved for large tournaments, and here we investigate to what extent the conjecture holds for directed graphs in general. In particular, we prove that the conjecture holds with high probability for the random directed graph Dn,pDn,pD_{n,p} for a large range of p.

Low-cost mechanical ventilators have been developed in order to deal with the shortage of traditional ventilators whose quantity is not sufficient in an emergency context in Perú. Protofy, a company from Spain, designed one of the first low-cost mechanical ventilation systems OxyGEN which was approved by a medicine agency in its country in special context of COVID 19. Therefore, as main of this article, a redesign of this system named OxygenIP.PE was carried out according to local requirements and available technology, but maintaining its working concept based on compression mechanism by cams. Sensors were added and a control algorithm of the respiratory rate was developed. Ventilation curves monitoring over time was implemented; in this sense, a mathematical model of the whole system was developed. OxygenIP.PE was redesigned, fabricated, and tested measuring its ventilation curves over time. Results indicate that this redesign provides a sturdy equipment able to work during a longer lifetime than the original. The replicability of the ventilation curves behavior is ensured, while the mechanism dimensions are adapted for a particular airbag resuscitator. The mathematical model of the whole system can satisfactorily determine the ventilation curves over time and is used to show the air pressure, volume, and flow as a function of the compression arm's angular position and differential pressure through the breathing circuit measurement, furthermore the algorithms designed as a consequence of the mathematical model were implemented for Raspberry and ARDUINO microcontrollers. There were obtained parameters of pressure 10-65 cmH2O, airflow 50-65 l/m, volume 0-0.5 l, at two values of beat per minute (BPM) 15 and 25.

Heparin-induced thrombocytopenia (HIT) antibodies (Abs) can mediate and activate blood cells, forming blood clots. To detect HIT Abs, immunological assays with high sensitivity (≥95%) and fast response are widely used, but only about 50% of these tests are accurate as non-HIT Abs also bind to the same antigens. We aim to develop biosensor-based electrical detection to better differentiate HIT-like from non-HIT-like Abs. As a proof of principle, we tested with two types of commercially available monoclonal Abs including KKO (inducing HIT) and RTO (noninducing HIT). Platelet factor 4/Heparin antigens were immobilized on gold electrodes, and binding of antibodies on the chips was detected based on the change in the charge transfer resistance (Rct). Binding of KKO on sensors yielded a significantly lower charge transfer resistance than that of RTO. Bound antibodies and their binding characteristics on the sensors were confirmed and characterized by complementary techniques. Analysis of thermal kinetics showed that RTO bonds are more stable than those of KKO, whereas KKO exhibited a higher negative ζ potential than RTO. These different characteristics made it possible to electrically differentiate these two types of antibodies. Our study opens a new avenue for the development of sensors for better detection of pathogenic Abs in HIT patients.

It is common knowledge that molecular energy level offsets of a type II heterojunction formed at the donor-acceptor interface are considered to be the driving force for photoinduced charge transfer in organic solar cells. Usually, these offsets - present between molecular energy levels of the donor and acceptor - are obtained via cyclic voltammetry (CV) measurements of organic semiconductors cast in a film or dissolved in solution. Simply transferring such determined energy levels from solution or film of single materials to blend films may be obviously limited and not be possible in full generality. Herein, we report various cases of material combinations in which novel non-fullerene acceptors did not yield successful charge transfer, although energy levels obtained by CV on constituting single materials indicate a type II heterojunction. Whilst the integer charge transfer (ICT) model provides one explanation for a relative rise of molecular energy levels of acceptors, further details and other cases have not been studied so far in great detail. By applying energy-resolved electrochemical impedance spectroscopy (ER-EIS) on several donor-acceptor combinations, a Fano-like resonance feature associated with a distinctive molecular energy level of the acceptor as well as various relative molecular energy level shifts of different kinds could be observed. By analyzing ER-EIS and absorption spectra, not only the exciton binding energy within single materials could be determined, but also the commonly unknown binding energy of the CT state with regard to the joint density of states (jDOS) of the effective semiconductor. The latter is defined by transitions between the highest occupied molecular orbitals (HOMO) of the donor and the lowest unoccupied molecular orbitals (LUMO) of the acceptor. Using this technique among others, we identified cases in which charge generation may occur either via uphill or by downhill processes between the charge transfer exciton and the electronic gap of the effective semiconductor. Exceptionally high CT-exciton binding energies and thus low charge generation yields were obtained for a case in which the donor and acceptor yielded a too intimate blend morphology, indicating π-π stacking as a potential cause for unfavorable molecular energy level alignment.

Clean and efficient energy conversion systems can overcome the depletion of the fossil fuel and meet the increasing demand of the energy. Ordered nanostructures arrays convert energy more efficiently than their disordered counterparts, by virtue of their structural merits. Among various fabrication methods of these ordered nanostructures arrays, anodic aluminum oxide (AAO) template-directed fabrication have drawn increasing attention due to its low cost, high throughput, flexibility and high structural controllability. This article reviews the application of ordered nanostructures arrays fabricated by AAO template-directed methods in mechanical energy, solar energy, electrical energy and chemical energy conversions in four sections. In each section, the corresponding advantages of these ordered nanostructures arrays in the energy conversion system are analysed, and the limitation of the to-date research is evaluated. Finally, the future directions of the ordered nanostructures arrays fabricated by AAO template-directed methods (the promising method to explore new growth mechanisms of AAO, green fabrication based on reusable AAO templates, new potential energy conversion application) are discussed.

We describe a new approximation method for solving a PDE-constrained optimization problem numerically. Our method is based on the adjoint formulation of the optimization problem, leading to a system of weakly coupled, elliptic PDEs. These equations are then solved using kernel-based collocation. We derive an error analysis and give numerical examples.

Disease modelling has had considerable policy impact during the ongoing COVID-19 pandemic, and it is increasingly acknowledged that combining multiple models can improve the reliability of outputs. Here we report insights from ten weeks of collaborative short-term forecasting of COVID-19 in Germany and Poland (12 October-19 December 2020). The study period covers the onset of the second wave in both countries, with tightening non-pharmaceutical interventions (NPIs) and subsequently a decay (Poland) or plateau and renewed increase (Germany) in reported cases. Thirteen independent teams provided probabilistic real-time forecasts of COVID-19 cases and deaths. These were reported for lead times of one to four weeks, with evaluation focused on one- and two-week horizons, which are less affected by changing NPIs. Heterogeneity between forecasts was considerable both in terms of point predictions and forecast spread. Ensemble forecasts showed good relative performance, in particular in terms of coverage, but did not clearly dominate single-model predictions. The study was preregistered and will be followed up in future phases of the pandemic.

Stereotactic neurosurgery requires a careful planning of cannulae paths to spare eloquent areas of the brain that, if damaged, will result in loss of essential neurological function such as sensory processing, linguistic ability, vision, or motor function. We present an approach based on modelling, simulation, and optimization to set up a computational assistant tool. Thereby, we focus on the modeling of the brain topology, where we construct ellipsoidal approximations of voxel clouds based on processed MRI data. The outcome is integrated in a path-planning problem either via constraints or by penalization terms in the objective function. The surgical planning problem with obstacle avoidance is solved for different types of stereotactic cannulae using numerical simulations. We illustrate our method with a case study using real MRI data.

Metal selenides as promising anode materials for potassium ion batteries (PIBs) have attracted great research attention. However, it is still a challenge to promote its practical application due to the unsatisfactory cyclability resulting from large volume variation and sluggish kinetics. Herein, we tackle this issue by focusing on a promising but undemonstrated anode, bismuth selenide for PIBs which possesses a high theoretical capacity and good electronic conductivity. Benefitting from the carbon layer coating, Bi2Se3C has the capability to inhibit self-aggregation and buffer the volume expansion, leading to outstanding potassium-ion storage capability. It exhibits a very high reversible capacity of 526 mA h g^-1 at 50 mA g^-1, as well as superior cyclability and rate capability while maintaining a high capacity of 214 mA h g^-1 at 1.0 A g^-1 after 1000 cycles. Furthermore, its fast and reversible ion storage mechanism was verified, which first involves conversion and subsequent alloying redox reactions. This work enriches the understanding and development of stable conversion/alloying-based anodes for high-performance potassium-ion batteries.

Colloidal metal nanoparticles in an electrolyte environment are not only electrically charged but also electrochemically active objects. They have the typical character of metal electrodes with ongoing charge transfer processes on the metal/liquid interface. This picture is valid for the equilibrium state and also during the formation, growth, aggregation or dissolution of nanoparticles. This behavior can be understood in analogy to macroscopic mixed-electrode systems with a free-floating potential, which is determined by the competition between anodic and cathodic partial processes. In contrast to macroscopic electrodes, the small size of nanoparticles is responsible for significant effects of low numbers of elementary charges and for self-polarization effects as they are known from molecular systems, for example. The electrical properties of nanoparticles can be estimated by basic electrochemical equations. Reconsidering these fundamentals, the assembly behavior, the formation of nonspherical assemblies of nanoparticles and the growth and the corrosion behavior of metal nanoparticles, as well as the formation of core/shell particles, branched structures and particle networks, can be understood. The consequences of electrochemical behavior, charging and self-polarization for particle growth, shape formation and particle/particle interaction are discussed.

The distribution of NMR relaxation times and diffusion coefficients in crude oils results from the vast number of different chemical species. In addition, the presence of asphaltenes provides different relaxation environments for the maltenes, generated by steric hindrance in the asphaltene aggregates and possibly by the spatial distribution of radicals. Since the dynamics of the maltenes is further modified by the interactions between maltenes and asphaltenes, these interactions - either through steric hindrances or promoted by aromatic-aromatic interactions - are of particular interest. Here, we aim at investigating the interaction between individual protonic and deuterated maltene species of different molecular size and aromaticity and the asphaltene macroaggregates by comparing the maltenes’ NMR relaxation (T1 and T2) and translational diffusion (D) properties in the absence and presence of the asphaltene in model solutions. The ratio of the average transverse and longitudinal relaxation rates, describing the non-exponential relaxation of the maltenes in the presence of the asphaltene, and its variation with respect to the asphaltene-free solutions are discussed. The relaxation experiments reveal an apparent slowing down of the maltenes’ dynamics in the presence of asphaltenes, which differs between the individual maltenes. While for single-chained alkylbenzenes, a plateau of the relaxation rate ratio was found for long aliphatic chains, no impact of the maltenes’ aromaticity on the maltene-asphaltene interaction was unambiguously found. In contrast, the reduced diffusion coefficients of the maltenes in presence of the asphaltenes differ little and are attributed to the overall increased viscosity.

We investigate genericity of various controllability and stabilizability concepts of linear, time-invariant differential-algebraic systems. Based on well-known algebraic characterizations of these concepts (see the survey article by Berger and Reis (in: Ilchmann A, Reis T (eds) Surveys in differential-algebraic equations I, Differential-Algebraic Equations Forum, Springer, Berlin, pp 1-61. https://doi.org/10.1007/978-3-642-34928-7_1)), we use tools from algebraic geometry to characterize genericity of controllability and stabilizability in terms of matrix formats.

The origin of excellent lithium storage ability and high irreversible capacity is probably the least understood component for transition-metal oxalates as anode materials in lithium-ion batteries. Considerable efforts have been put into understanding their electrochemical reaction mechanisms, but these insights have mostly been unilateral and unsystematic. Herein, the interface characteristic between iron oxalate anode and electrolyte and detailed conversion process were investigated to explore the source of irreversible Li+ storage. In particular, a gelatinous "organic" layer identified oxygen, fluorine and phosphorus as the main chemical elements can be re-oxidized and exhibits an obviously reversible conversion between sedimentation and decomposition during its initial lithiation process, despite the general belief that it shows similar electrochemically inert to solid-electrolyte interphase (SEI). Meanwhile, this special interface layer leads to higher ability of Li+ ions diffusion and smaller charge-transfer resistance, which is the vital role for excellent rate capability. Furthermore, ex situ FTIR analysis confirms the formation and residue of new intermediate compound of Li2Fe(C2O4)2, thus making a part of initial irreversible capacity. It is also found that the iron oxalate electrode with larger capacitive contribution still has more widely application in energy storage of supercapacitors in future.

A model experimental approach, providing molecular scale insight into the build up mechanisms of a corrosion inhibiting interface, is reported. 2-mercaptobenzimidazole (2-MBI), a widely used organic inhibitor, was deposited from the vapor phase at ultra-low pressure on copper surfaces in chemically-controlled state, and X-ray photoelectron spectroscopy was used in situ to characterize the adsorption mechanisms upon formation of the inhibiting film. On copper surfaces prepared clean in the metallic state, the intact molecules lie flat at low exposure, with sulfur and both nitrogen atoms bonded to copper. A fraction of the molecules decomposes upon adsorption, leaving atomic sulfur on copper. At higher exposure, the molecules adsorb in a tilted position with sulfur and only one nitrogen bonded to copper, leading to a densification of 2-MBI in the monolayer. A bilayer is formed at saturation with the outer layer not bonded directly to copper. In the presence of a pre-adsorbed 2D oxide, oxygen is substituted and the molecules adsorb intactly without decomposition. A 3D oxide prevents the bonding of sulfur to copper. The molecular film formed on metallic and 2D oxide pre-covered surfaces partially desorbs and decomposes at temperature above 400 &ring;C, leading to the adsorption of atomic sulfur on copper.

In this paper, we study a first-order solution method for a particular class of set optimization problems where the solution concept is given by the set approach. We consider the case in which the set-valued objective mapping is identified by a finite number of continuously differentiable selections. The corresponding set optimization problem is then equivalent to find optimistic solutions to vector optimization problems under uncertainty with a finite uncertainty set. We develop optimality conditions for these types of problems and introduce two concepts of critical points. Furthermore, we propose a descent method and provide a convergence result to points satisfying the optimality conditions previously derived. Some numerical examples illustrating the performance of the method are also discussed. This paper is a modified and polished version of Chapter 5 in the dissertation by Quintana (On set optimization with set relations: a scalarization approach to optimality conditions and algorithms, Martin-Luther-Universität Halle-Wittenberg, 2020).

Graphene phonons are excited by the local injection of electrons and holes from the tip of a scanning tunneling microscope. Despite the strong graphene-Ru(0001) hybridization, monolayer graphene unexpectedly exhibits pronounced phonon signatures in inelastic electron tunneling spectroscopy. Spatially resolved spectroscopy reveals that the strength of the phonon signal depends on the site of the moiré lattice with a substantial red-shift of phonon energies compared to those of free graphene. Bilayer graphene gives rise to more pronounced spectral signatures of vibrational quanta with energies nearly matching the free graphene phonon energies. Spectroscopy data of bilayer graphene indicate moreover the presence of a Dirac cone plasmon excitation.

We present a new methodological approach for the assessment of the susceptibility of Rhodococcus erythropolis strains from specific sampling sites in response to increasing heavy metal concentration (Cu2+, Ni2+, and Co2+) using the droplet-based microfluid technique. All isolates belong to the species R. erythropolis identified by Sanger sequencing of the 16S rRNA. The tiny step-wise variation of metal concentrations from zero to the lower mM range in 500 nL droplets not only provided accurate data for critical metal ion concentrations but also resulted in a detailed visualization of the concentration-dependent response of bacterial growth and autofluorescence activity. As a result, some of the isolates showed similar characteristics in heavy metal tolerance against Cu2+, Ni2+, and Co2+. However, significantly different heavy metal tolerances were found for other strains. Surprisingly, samples from the surface soil of ancient copper mining areas supplied mostly strains with a moderate sensitivity to Cu2+, Ni2+, and Co2+, but in contrast, a soil sample from an excavation site of a medieval city that had been covered for about eight centuries showed an extremely high tolerance against cobalt ion (up to 36 mM). The differences among the strains not only may be regarded as results of adaptation to the different environmental conditions faced by the strains in nature but also seem to be related to ancient human activities and temporal partial decoupling of soil elements from the surface. This investigation confirmed that microfluidic screening offers empirical characterization of properties from same species which has been isolated from sites known to have different human activities in the past.

Nanoparticles (20-50 nm) of Na+, CO32--containing calcium phosphate (Na: 1.49 wt% and C: 1.53 wt%) with apatite-type structure were prepared by precipitation method from aqueous solution. According to FTIR spectroscopy data, the partial substitution of phosphate by carbonate (B-type) realized in the apatite-type structure. Obtained Na+, CO32--hydroxyapatite (HAP) was used for the preparation of hybrid biocomposites with Alginate (Alg) with weight ratio HAP: Alg = 1:1 or 2:1 and C60 fullerene (C60; from 0.2 to 4 wt%) and their mechanical properties were determined. It was found, that sample with weight ratio HAP: Alg = 2:1 and containing 4.0 wt% of C60 has the highest Young's modulus 429 MPa comparing with other determined samples. The structure modeling of the investigated system showed that the formation of triple complexes Na+, CO32--HAP-Alg-C60 is stabilized by solvophobic and stacking interactions. The created biocomposites can be used as an effective implant material for bone restoration.

Hadwiger conjectured that every graph of chromatic number k admits a clique minor of order k. Here we prove for k ≤ 10, that every graph of chromatic number k with a unique k-coloring (up to the color names) admits a clique minor of order k. The proof does not rely on the Four Color Theorem.

An automated microfluidic system with computer-controlled syringe pumps was applied for screening a three-dimensional concentration space for the formation of binary gold-platinum metal nanorods. Leveraging the micro segmented flow technique, precise residence and reactant addition timings as well as concentration spaces were addressed. The density and thickness of quasi-isotropic platinum shells on gold nanorod cores were tuned from isolated spots to a dense arrangement of high-aspect-ratio columns. The changing optical properties of the particles in the platinum deposition were used for monitoring the reaction progress and the products by the means of a fiber based micro flow-through spectrophotometer allowing to optimize process times. From our data, we propose an electrochemical model, postulating a diode-like effect and limitations for the formation of Pt nuclei on the gold surface and the formation of nano local elements. This point of view is supported by the observed decoration effects of gold facets and to the formation of columnar structures of the platinum shell.

A major challenge in the use of HepG2 cell culture models for drug toxicity screening is their lack of maturity in 2D culture. 3D culture in Matrigel promotes the formation of spheroids that express liver-relevant markers, yet they still lack various primary hepatocyte functions. Therefore, alternative matrices where chemical composition and materials properties are controlled to steer maturation of HepG2 spheroids remain desired. Herein, a modular approach is taken based on a fully synthetic and minimalistic supramolecular matrix based on squaramide synthons outfitted with a cell-adhesive peptide, RGD for 3D HepG2 spheroid culture. Co-assemblies of RGD-functionalized squaramide-based and native monomers resulted in soft and self-recovering supramolecular hydrogels with a tunable RGD concentration. HepG2 spheroids are self-assembled and grown ( 150 m) within the supramolecular hydrogels with high cell viability and differentiation over 21 days of culture. Importantly, significantly higher mRNA and protein expression levels of phase I and II metabolic enzymes, drug transporters, and liver markers are found for the squaramide hydrogels in comparison to Matrigel. Overall, the fully synthetic squaramide hydrogels are proven to be synthetically accessible and effective for HepG2 differentiation showcasing the potential of this supramolecular matrix to rival and replace naturally-derived materials classically used in high-throughput toxicity screening.

The relation between the spectra of operator pencils with unbounded coeficients and of associated linear relations is investigated. It turns out that various types of spectrum coincide and the same is true for the Weyr characteristics. This characteristic describes how many independent Jordan chains up to a certain length exist. Furthermore, the change of this characteristic subject to one-dimensional perturbations is investigated.

The biomechanical parameters of muscle soleus contraction in rats and their blood biochemical indicators after the intramuscular administration of water-soluble C60 fullerene at doses of 0.5, 1, and 2 mg/kg 1 h before the onset of muscle ischemia were investigated. In particular, changes in the contraction force of the ischemic muscle soleus, the integrated power of the muscle, the time to achieve the maximum force response, the dynamics of fatigue processes, and the parameters of the transition from dentate to smooth tetanus, levels of creatinine, creatine kinase, lactate and lactate dehydrogenase, and parameters of prooxidant-antioxidant balance (thiobarbituric acid reactive substances, hydrogen peroxide, and reduced glutathione and catalase) were analyzed. The positive therapeutic changes in the studied biomechanical and biochemical markers were revealed, which indicate the possibility of using water-soluble C60 fullerenes as effective prophylactic nanoagents to reduce the severity of pathological conditions of the muscular system caused by ischemic damage to skeletal muscles.

Sodium-ion battery (SIB) is significant for grid-scale energy storage. However, a large radius of Na ions raises the difficulties of ion intercalation, hindering the electrochemical performance during fast charge/discharge. Conventional strategies to promote rate performance focus on the optimization of ion diffusion. Improving interface capacitive-like storage by tuning the electrical conductivity of electrodes is also expected to combine the features of the high energy density of batteries and the high power density of capacitors. Inspired by this concept, an oxide-metal sandwich 3D-ordered macroporous architecture (3DOM) stands out as a superior anode candidate for high-rate SIBs. Taking Ni-TiO2 sandwich 3DOM as a proof-of-concept, anatase TiO2 delivers a reversible capacity of 233.3 mAh g^-1 in half-cells and 210.1 mAh g^-1 in full-cells after 100 cycles at 50 mA g^-1. At the high charge/discharge rate of 5000 mA g^-1, 104.4 mAh g^-1 in half-cells and 68 mAh g^-1 in full-cells can also be obtained with satisfying stability. In-depth analysis of electrochemical kinetics evidence that the dominated interface capacitive-like storage enables ultrafast uptaking and releasing of Na-ions. This understanding between electrical conductivity and rate performance of SIBs is expected to guild future design to realize effective energy storage.

We present a branch-and-bound algorithm for minimizing multiple convex quadratic objective functions over integer variables. Our method looks for efficient points by fixing subsets of variables to integer values and by using lower bounds in the form of hyperplanes in the image space derived from the continuous relaxations of the restricted objective functions. We show that the algorithm stops after finitely many fixings of variables with detecting both the full efficient and the nondominated set of multiobjective strictly convex quadratic integer problems. A major advantage of the approach is that the expensive calculations are done in a preprocessing phase so that the nodes in the branch-and-bound tree can be enumerated fast. We show numerical experiments on biobjective instances and on instances with three and four objectives.

The fabrication of the photoanode of the n-type CuWO4 nanorod arrays was successfully carried out through electrochemical deposition using anodic aluminum oxide (AAO) control templates and for the first time produced distinct gaps between the nanorod arrays. The effectiveness and efficiency of the resulting deposition was shown by the performance of the photoelectrochemical (PEC) procedure with a current density of 1.02 mA cm^-2 with irradiation using standard AM 1.5G solar simulator and electron changed radiation of 0.72% with a bias potential of 0.71 V (vs. Ag/AgCl). The gap between each nanorod indicated an optimization of the electrolyte penetration on the interface, which resulted in the expansion of the current density as much as 0.5 × 1024 cm^-3 with a flat band potential of 0.14 V vs. Ag/AgCl and also a peak quantum efficiency of wavelength 410 nm. Thus, also indicating the gaps between the nanorod arrays is a promising structure to optimize the performance of the PEC water splitting procedure as a sustainable energy source.

Similarity measurement of two probability distributions is important in many applications of statistics. Embedding such distributions into a reproducing kernel Hilbert space (RKHS) has many favorable properties. The choice of the reproducing kernel is crucial in the approach. We study this question by considering the similarity of two distributions of the same class. In particular, we investigate when the RKHS embedding is "admissible" in the sense that the distance between the embeddings should become smaller when the expectations are getting closer or when the variance is increasing to infinity. We give conditions on the widely-used translation-invariant reproducing kernels to be admissible. We also extend the study to multivariate non-symmetric Gaussian distributions.

Transition metal oxides have a great potential in sodium-ion capacitors (SICs) due to their pronouncedly higher capacity and low cost. However, their poor conductivity and fragile structure hinder their development. Herein, core-shell-like nickel-cobalt oxysulfide (NCOS) nanowires are synthesized and demonstrated as an advanced SICs anode. The bimetallic oxysulfide with multiple cation valence can promote the sodium ion adsorption and redox reaction, massive defects enable accommodation of the volume change in the sodiation/desodiation process, meanwhile the core-shell-like structure provides abundant channels for fast transfer of sodium ions, thereby synergistically making the NCOS electrode exhibit a high reversible sodium ion storage capacity (1468.5 mAh g^-1 at 0.1 A g^-1) and an excellent cyclability (90.5% capacity retention after 1000 cycles). The in-situ X-ray diffraction analysis unravels the insertion and conversion mechanism for sodium storage in NCOS, and the enhanced capability of NCOS is further verified by the kinetic analysis and theoretical calculations. Finally, SICs consisting of the NCOS anode and a boron-nitrogen co-doped carbon nanotubes cathode deliver an energy density of 205.7 Wh kg^-1, a power density of 22.5 kW kg^-1, and an outstanding cycling lifespan. These results indicate an efficient strategy in designing a high-performance anode for sodium storage based on bimetallic dianion compounds.

An automated flow rate program was applied for the synthesis of gold nanorods of different aspect ratios dependent on a two-dimensional concentration space of reducing agent and additional silver ions. It was found a regular redshift of the spectral position of the electromagnetic in-axis resonance of metal nanorods with decreasing concentration of reducing agent and increasing concentration of silver ions. The increase of resonance wavelength is strongly correlated with the aspect ratio of the formed nanorods. The experimental results agree with an electrostatic model of self-polarization due to positive excess charge of the nanorods in the presence of CTAB and confirm the crucial role of electrostatic control in the formation of nonspherical and composed nanoparticles in general.

Particles play an important role in the storage, transportation and natural weathering of glasses, but their influence on glass degradation is little studied. In this work, the influence of main sand components is investigated. Feldspar exhibits the strongest leaching rate for the network former Na, while quartz has the lowest. The leaching rate of natural sands is in between. Based on these findings, a model describing the leaching mechanism was developed: Hereby, hydroxyl groups adhering on sand grains adsorb network modifiers by substituting their hydrogen by network formers from the glass surface. The amount of available hydroxyl groups determines the leaching rate. This model is supported by loss on ignition performed for the sands, which might be a suitable method to roughly estimate their leaching rates. The adsorption of network modifiers suppresses carbonate formation, dendritic growth and Mg diffusion in the glass surface region. Pimple-like crystal growth is observed.

Hydrogen plays a pivotal role in carbon nanomaterials synthesis by arc plasma. However, the effect of hydrogen on morphological regulation of carbon nanomaterials has received little attention. In this paper, carbon nanomaterials synthesized under mixed H2/Ar, H2/N2, and Ar/N2 atmospheres with different ratios were investigated in detail to tackle the issue. Graphene, carbon nanocages, polyhedral graphite particles, amorphous carbon nanoballs, and carbon nanohorns underwent structural transformation as hydrogen content reduced. As a result of varying hydrogen concentration, the number of C-H bond sites at the edge of graphene islands differed, leading to the structural transformation of carbon nanomaterials originating from the formation of various types of precursors. Meanwhile, X-ray photoelectron spectroscopy results revealed that hydrogen impeded nitrogen doping because it tended to bond with electronegative nitrogen. Moreover, morphology control capability followed the order of H2 > N2 > Ar during the preparation of carbon nanomaterials through arc plasma under a mixed atmosphere.

Current generalizations of the central ideas of single-objective branch-and-bound to the multiobjective setting do not seem to follow their train of thought all the way. The present paper complements the various suggestions for generalizations of partial lower bounds and of overall upper bounds by general constructions for overall lower bounds from partial lower bounds, and by the corresponding termination criteria and node selection steps. In particular, our branch-and-bound concept employs a new enclosure of the set of nondominated points by a union of boxes. On this occasion we also suggest a new discarding test based on a linearization technique. We provide a convergence proof for our general branch-and-bound framework and illustrate the results with numerical examples.

In the course of screening the surface soils of ancient copper mines and smelters (East Harz, Germany) an aerobic, non-motile and halotolerant actinobacterium forming small rods or cocci was isolated. The strain designated F300T developed creamy to yellow colonies on tryptone soy agar and grew optimally at 28 &ring;C, pH 7-8 and with 0.5-2% (m/v) NaCl. Its peptidoglycan was of type A4α l-Lys-l-Glu (A11.54). The menaquinone profile was dominated by MK-8(II, III-H4) and contained minor amounts of MK-8(H2), MK-8(H6) and MK-9(H4). The polar lipids comprised diphosphatidylglycerol, phosphatidylglycerol, phosphatidylinositol, mono and diacylated phosphatidylinositol dimannosides, and components that were not fully characterized, including two phospholipids, two glycolipids and an uncharacterized lipid. Major whole-cell sugars were rhamnose and ribose. The fatty acid profile contained mainly iso and anteiso branched fatty acids (anteiso-C15:0, iso-C14:0) and aldehydes/dimethylacetals (i.e. not fatty acids). Sequence analysis of its genomic DNA and subsequent analysis of the data placed the isolate in the group currently defined by members of the genera Ruania and Haloactinobacterium (family Ruaniaceae , order Micrococcales ) as a sister taxon to the previously described species Haloactinobacterium glacieicola , sharing an average nucleotide identity and average amino acid identity values of 85.3 and 85.7%, respectively. Genotypic and chemotaxonomic analyses support the view that strain F300T (=DSM 108350T=CIP 111667T) is the type strain of a new genus and new species for which the name Occultella aeris gen. nov., sp. nov. is proposed. Based on revised chemotaxonomic and additional genome based data, it is necessary to discuss and evaluate the results in the light of the classification and nomenclature of members of the family Ruaniaceae , i.e. the genera Haloactinobacterium and Ruania . Consequently, the reclassification of Haloactinobacterium glacieicola as Occultella glacieicola comb. nov. and Haloactinobacterium album as Ruania alba comb. nov., with an emended description of the genus Ruania are proposed.,

We present a setup for time-resolved spectroscopic ellipsometry in a pump-probe scheme using femtosecond laser pulses. As a probe, the system deploys supercontinuum white light pulses that are delayed with respect to single-wavelength pump pulses. A polarizer-sample-compensator-analyzer configuration allows ellipsometric measurements by scanning the compensator azimuthal angle. The transient ellipsometric parameters are obtained from a series of reflectance-difference spectra that are measured for various pump-probe delays and polarization (compensator) settings. The setup is capable of performing time-resolved spectroscopic ellipsometry from the near-infrared through the visible to the near-ultraviolet spectral range at 1.3 eV-3.6 eV. The temporal resolution is on the order of 100 fs within a delay range of more than 5 ns. We analyze and discuss critical aspects such as fluctuations of the probe pulses and imperfections of the polarization optics and present strategies deployed for circumventing related issues.

Rechargeable battery technology has been the research focus due to the largely increased global energy demand, while metal-ion batteries (MIBs) and metal-air batteries (MABs) are two major representatives. In addition to lithium-ion batteries, other MIBs such as sodium-ion batteries and aluminum-ion batteries have been drawn great attention. Regarding MABs, considerable research effort has been devoted to lithium-, zinc-, and sodium-air batteries. So far, significant progress in the performance improvement of both MIBs and MABs has been achieved through the material design and electrode design. Particularly, free-standing nanoarrays (NAs) directly grown on current collectors have been regarded as promising electrodes of both MIBs and MABs for improving the energy storage capability. In this review, recent advances in design, fabrication and application of NAs for MIBs and MABs have been summarized. Firstly, the motivation of employing NAs electrodes for MIBs and MABs is outlined. The principles and categories of MIBs and MABs, the construction, structural features, and resulting superiorities are also briefly reviewed. Secondly, the relationship of the conductive substrates, the structural features, and electrochemical performance of NAs electrodes is analyzed in depth. Finally, the future design focuses of NAs as advanced electrodes for MIBs and MABs are emphasized.

Phase-space analysis has been widely used in the past for the study of optical resonant systems. While it is usually employed to analyze the far-field behavior of resonant systems, we focus here on its applicability to coupling problems. By looking at the phase-space description of both the resonant mode and the exciting source, it is possible to understand the coupling mechanisms as well as to gain insights and approximate the coupling behavior with reduced computational effort. In this work, we develop the framework for this idea and apply it to a system of an asymmetric dielectric resonator coupled to a waveguide.

Tracking of reference signals is addressed in the context of a class of nonlinear controlled systems modelled by r-th-order functional differential equations, encompassing inter alia systems with unknown "control direction" and dead-zone input effects. A control structure is developed which ensures that, for every member of the underlying system class and every admissible reference signal, the tracking error evolves in a prescribed funnel chosen to reflect transient and asymptotic accuracy objectives. Two fundamental properties underpin the system class: bounded-input bounded-output stable internal dynamics, and a high-gain property (an antecedent of which is the concept of sign-definite high-frequency gain in the context of linear systems).

The control and observation of reactants forming a chemical bond at the single-molecule level is a long-standing challenge in quantum physics and chemistry. Using a single CO molecule adsorbed at the apex of an atomic force microscope tip together with a Cu(111) surface, bending of the molecular probe is induced by torques due to van der Waals attraction and Pauli repulsion. As a result, the vertical force between CO and Cu(111) exhibits a characteristic dip-hump evolution with the molecule-surface separation, which depends sensitively on the initial tilt angle the CO axis encloses with the surface normal. The experimental force data are reproduced by model calculations that consider the CO deflection in a harmonic potential and the molecular orientation in the Pauli repulsion term of the Lennard-Jones potential. The presented findings shed new light on vertical-force extrema that can occur in scanning probe experiments with functionalized tips.

Large-sized metal oxide particles have the potential to constitute cheap, high-performance, and high-stability supercapacitor electrode materials. Herein, the marketable large-sized Co3O4 particles (˜6 [my]m) as the starting raw material, inexpensive Co3O4/MoS2 core-shell heterogeneous composites have been one-step fabricated via an improvised MPCVD system modified by a domestic microwave oven. After that, the surface morphology, composition structure, and valence state of elements were analyzed to the confirmed successful synthesis of MoS2 on the surface of Co3O4. Besides, the performance was tested by cyclic voltammetry and galvanostatic charge-discharge method. The results show that the synergistic effect of Co3O4 core and MoS2 shell can effectively improve the material's electrochemical performance. The specific capacitance of Co3O4/MoS2 composite can reach 337 F g^-1 with a current density of 0.5 A g^-1, which is six times more than the raw Co3O4 powder. Furthermore, it could maintain 93.6% of the initial specific capacitance after 2000 charges and discharges. Finally, the mechanism of material performance improvement is proposed.

In this paper, we exhibit connections between the following subjects: Tree packing in graphs and digraphs (both behave completely different), the rigidity matroid of a graph, Henneberg moves on trees, the conjectures of Thomassen and Matthews and Sumner, and (s,t)-orderings of digraphs. We do this by studying graphs which admit acyclic orientations that contain an out-branching and in-branching which are arc-disjoint (such an orientation is called good). A 2T-graph is a graph whose edge set can be decomposed into two edge-disjoint spanning trees. It is a well-known result due to Tutte and Nash-Williams, respectively, that every 4-edge-connected graph contains a spanning 2T-graph. Vertex-minimal 2T-graphs with at least two vertices which are known as generic circuits play an important role in rigidity theory for graphs. We prove that every generic circuit has a good orientation. Using this result we prove that if G is 2T-graph whose vertex set has a partition V1,V2, ,Vk so that each Vi induces a generic circuit Gi of G and the set of edges between different Gi's form a matching in G, then G has a good orientation. We also obtain a characterization for the case when the set of edges between different Gi's form a double tree, that is, if we contract each Gi to one vertex, and delete parallel edges we obtain a tree. All our proofs are constructive and imply polynomial algorithms for finding the desired good orderings and the pairs of arc-disjoint branchings which certify that the orderings are good. We identify a structure which can be used to certify that a given 2T-graph does not have a good orientation.

Hierarchical assembly architectures of functional polymer particles are promising because of their physicochemical and surface properties for multi-labeling and sensing to catalysis and biomedical applications. While polymer nanoparticles' interior is mainly made up of the cross-linked network, their surface can be tailored with soft, flexible, and responsive molecules and macromolecules as potential support for the controlled particulate assemblies. Molecular surfactants and polyelectrolytes as interfacial agents improve the stability of the nanoparticles whereas swellable and soft shell-like cross-linked polymeric layer at the interface can significantly enhance the uptake of guest nano-constituents during assemblies. Besides, layer-by-layer surface-functionalization holds the ability to provide a high variability in assembly architectures of different interfacial properties. Considering these aspects, various assembly architectures of polymer nanoparticles of tunable size, shapes, morphology, and tailored interfaces together with controllable interfacial interactions are constructed here. The microfluidic-mediated platform has been used for the synthesis of constituents polymer nanoparticles of various structural and interfacial properties, and their assemblies are conducted in batch or flow conditions. The assemblies presented in this progress report is divided into three main categories: cross-linked polymeric network's fusion-based self-assembly, electrostatic-driven assemblies, and assembly formed by encapsulating smaller nanoparticles into larger microparticles.

The presence of the polycationic macromolecule poly(diallyldimethylammonium chloride) (poly-DADMAC) has a strong effect on the shape and size of colloidal gold nanoparticles formed by the reduction of tetrachloroauric acid with ascorbic acid in aqueous solution. It slows down nanoparticle growth and supports the formation of nonspherical, partially highly fractal and hierarchical nanoparticle shapes. Four structural levels have been recognized from the near-spherical gold nanoparticles in the lower nanometer range over compact aggregates in the midnanometer range and flower and star-like particles in the submicron range up to larger filamentous aggregates. High-contrast scanning electron microscope (SEM) images show that single gold nanoparticles and clusters of them are connected by bundles of macromolecules in large aggregates. The investigation showed that a large spectrum of different nanoparticle shapes and sizes can be accessed by tuning the poly-DADMAC concentrations and their ratio to other reactants. The nanoassemblies with a very high specific surface area might be of interest for SERS and heterogeneous catalysis.

Polyelectrolyte layer-by-layer assemblies are known as protective coatings for corrosion inhibition. Here, we demonstrate that polyelectrolyte multilayers of poly(ethyleneimine) (PEI) and poly(styrene sulfonate) (PSS)-(PEI/PSS)x-adsorbed at the GaP(100) photocathode surface remarkably mitigate the photocorrosion of GaP without decreasing its photoconversion efficiency. The activity of the polybase-polyacid complex is based on buffering pH changes at the solid-liquid interface. We carried out ab initio molecular dynamics-based simulations of the GaP(100) surface in contact with liquid water and demonstrated that an increase in the proton concentration enhances GaP dissolution. We used the scanning vibrating electrode technique (SVET) to characterize the distribution of photocorrosion activity areas over bare and polyelectrolyte-coated GaP surfaces and we showed that a polyelectrolyte coating impedes the dissolution kinetics. Data obtained using the SVET were compared to photoetched pores on the semiconductor surface. Voltammetric and chronoamperometric measurements were also performed to evaluate photoconversion efficiencies before and after the application of the protective coatings.

This paper presents a novel trust-region method for the optimization of multiple expensive functions. We apply this method to a biobjective optimization problem in fluid mechanics, the optimal mixing of particles in a flow in a closed container. The three-dimensional time-dependent flows are driven by Lorentz forces that are generated by an oscillating permanent magnet located underneath the rectangular vessel. The rectangular magnet provides a spatially non-uniform magnetic field that is known analytically. The magnet oscillation creates a steady mean flow (steady streaming) similar to those observed from oscillating rigid bodies. In the optimization problem, randomly distributed mass-less particles are advected by the flow to achieve a homogeneous distribution (objective function 1) while keeping the work done to move the permanent magnet minimal (objective function 2). A single evaluation of these two objective functions may take more than two hours. For that reason, to save computational time, the proposed method uses interpolation models on trust-regions for finding descent directions. We show that, even for our significantly simplified model problem, the mixing patterns vary significantly with the control parameters, which justifies the use of improved optimization techniques and their further development.

We consider nonlinear electrical circuits for which we derive a port-Hamiltonian formulation. After recalling a framework for nonlinear port-Hamiltonian systems, we model each circuit component as an individual port-Hamiltonian system. The overall circuit model is then derived by considering a port-Hamiltonian interconnection of the components. We further compare this modeling approach with standard formulations of nonlinear electrical circuits.

Highly conductive metal selenides have drawn increasing attention in the field of energy storage. Unfortunately, their application is severely limited by the inferior capacity contribution as well as unsatisfactory cycling stability. Here, we propose a simple and practical way to prepare hollow nickel-cobalt-manganese selenides (NCMSe) submicrospheres. The NCMSe submicrospheres exhibit rich redox reactions during the reaction process into which much more alkali metal ions can be inserted, leading to high reversible capacity and their hollow structure facilitates the contact between the active material and electrolyte to accelerate the redox kinetics. Benefiting from these features, the hollow NCMSe submicrospheres show superior Li-storage capacity (1600 mAh g^-1 after 1000 cycles at 2 A g^-1) and Na-storage capacity (695 mAh g^-1 after 200 cycles at 0.1 A g^-1). This work offers a novel insight to the remarkable electrochemical performance anode materials for both lithium and sodium ion batteries.

We report the design and optimized fabrication of deformed whispering gallery mode resonators in silica with solely ICP-RIE. This allows us to control the morphology of the resonators more freely and results in low surface roughness. The light was coupled into the resonator using a state of the art tapered fiber approach and we determined the Q-factor in the range of 10^5

Three-dimensional (3D) flexible surface enhanced Raman scattering (SERS) substrates of silver nanoparticles (Ag-NPs) decorated Germanium nanowhiskers (Ge-NWHKs) grafted on carbon fiber cloth (CFC) (denoted as Ag-NPsGe-NWHKs@CFC) are constructed via chemical vapor deposition growth of high-density Ge-NWHKs on CFC and then assembly of Ag-NPs on the Ge-NWHKs by galvanic displacement. Ordered 3D framework of Ge-NWHKs grafted flexible CFC impels the formation of large amounts of Ag-NPs with homogenous distribution via spontaneous reduction of Ag+ ions. Thus, the Ag-NPs@Ge-NWHKs@CFC SERS substrates present ultra-high sensitivity, good reproducibility, and high flexibility. This SERS sensor has achieved a detection limit of 1 pM for Rhodamine 6G and 0.1 nM for thiram respectively. The as-fabricated SERS substrates show promising potential for applications in rapid detection of trace organic pollutants in the aquatic environment.

We exploit an adaptive control technique, namely funnel control, to establish both initial and recursive feasibility in Model Predictive Control (MPC) for output-constrained nonlinear systems. Moreover, we show that the resulting feedback controller outperforms the funnel controller both w.r.t. the required sampling rate for a zero-order-hold implementation and required control action. We further propose a combination of funnel control and MPC, exploiting the performance guarantees of the model-free funnel controller during a learning phase and the advantages of the model-based MPC scheme thereafter.

The application of double electron-electron resonance (DEER) with site-directed spin labeling (SDSL) to measure distances in proteins and protein complexes in living cells puts rigorous restraints on the spin-label. The linkage and paramagnetic centers need to resist the reducing conditions of the cell. Rigid attachment of the probe to the protein improves precision of the measured distances. Here, three two-armed GdIII complexes, GdIII-CLaNP13a/b/c were synthesized. Rather than the disulfide linkage of most other CLaNP molecules, a thioether linkage was used to avoid reductive dissociation of the linker. The doubly GdIII labeled N55C/V57C/K147C/T151C variants of T4Lysozyme were measured by 95 GHz DEER. The constructs were measured in vitro, in cell lysate and in Dictyostelium discoideum cells. Measured distances were 4.5 nm, consistent with results from paramagnetic NMR. A narrow distance distribution and typical modulation depth, also in cell, indicate complete and durable labeling and probe rigidity due to the dual attachment sites.

Bioactive composite material based on hydroxyapatite (HA), sodium alginate (Alg) with different content of graphene oxide (GO) was synthesized by the wet chemistry method and characterized by TEM, XRD, FTIR, HPLC analysis. Introduced the GO nanoparticles, as well as Ca2+ ions, as cross-linker of Alg macromolecules by the beads formation, lead to enhancement of the composites mechanical properties. HA-Alg-GO10 sample with GO content of 0.004% in relation to the HA powder has a much higher Youngs modulus (1325 MPa) in comparison with GO-free HA-Alg composite (793 MPa), as well as steel sample of the same size (˜706 MPa). The addition of GO reduces the degree of the composites swelling in a phosphate buffered saline for 43% and enhances the beads shape stability. Chlorhexidine bigluconate release from GO containing samples lasts for 48 h longer according to HPLC study. The findings clear demonstrate the potential possibility of applications of the HA-Alg-GO composite material in bioengineering of bone tissue to fill bone defects of various geometries with the function of prolonged release of the drug. It is assumed that HA-Alg-GO composite material can be used in 3D modeling of areas of bone tissue that have to bear a mechanical load.

We are concerned with the design of Model Predictive Control (MPC) schemes such that asymptotic stability of the resulting closed loop is guaranteed - even if the linearization at the desired set point fails to be stabilizable. Therefore, we propose constructing the stage cost based on the homogeneous approximation and rigorously show that applying MPC yields an asymptotically stable closed-loop behavior if the homogeneous approximation is asymptotically null controllable. To this end, we verify cost controllability - a condition relating the current state, the stage cost, and the growth of the value function with respect to time - for this class of systems in order to provide stability and performance guarantees for the proposed MPC scheme without stabilizing terminal costs or constraints.

Micro and nanoparticles are not only understood as components of materials but as small functional units too. Particles can be designed for the primary transduction of physical and chemical signals and, therefore, become a valuable component in sensing systems. Due to their small size, they are particularly interesting for sensing in microfluidic systems, in microarray arrangements and in miniaturized biotechnological systems and microreactors, in general. Here, an overview of the recent development in the preparation of micro and nanoparticles for sensing purposes in microfluidics and application of particles in various microfluidic devices is presented. The concept of sensor particles is particularly useful for combining a direct contact between cells, biomolecules and media with a contactless optical readout. In addition to the construction and synthesis of micro and nanoparticles with transducer functions, examples of chemical and biological applications are reported.

Potentiostatic deposition of silicon is performed in sulfolane (SL) and ionic liquid (IL) electrolytes. Electrochemical quartz crystal microbalance with damping monitoring (EQCM-D) is used as main analytical tool for the characterization of the reduction process. The apparent molar mass (Mapp) is applied for in situ estimation of the layer contamination. By means of this approach, appropriate electrolyte composition and substrate type are selected to optimize the structural properties of the layers. The application of SL electrolyte results in silicon deposition with higher efficiency compared to the IL 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, [BMP][TFSI]. This has been associated with the instability of the IL in the presence of silicon tetrachloride and the enhanced incorporation of IL decomposition products into the growing silicon deposit. X-ray photoelectron spectroscopy (XPS) analysis supports the results about the layer composition, as suggested from the microgravimetric experiments. Attention has been given to the impact of practically relevant substrates (i.e., Cu, Ni, and vitreous carbon) on the reduction process. An effective deposition can be carried out on the metal electrodes in both electrolytes due to accelerated reaction kinetics for these types of substrates. However, on vitreous carbon (VC), a successful reduction of SiCl4 can only be accomplished in the IL, while the electroreduction process in SL is dominated by the decomposition of the electrolyte. For short deposition times, the scanning electron microscopy (SEM) images display rough morphologies in the nanometer range, which evolve further to structures with increased length scale of the surface roughness. The development of a rough interface during deposition, resulting in QCM damping at advanced stages of the process, is interpreted by a model accounting for the resistive force caused by the interaction of the liquid with a nonuniform layer interface. By using this approach, the individual contributions of the surface roughness and viscoelastic effects to the measured damping values are estimated.

Energy-resolved secondary electron spectroscopy has been performed on air-exposed standard Cu samples and modified Cu surfaces that are tested and possibly applied to efficiently suppress electron cloud formation in the high-luminosity upgrade of the Large Hadron Collider at CERN. The Cu samples comprise pristine oxygen-free, carbon-coated and laser-structured surfaces, which were characterized prior to and after electron irradiation and rare-gas ion bombardment. Secondary-electron and reflected-electron yields measured with low charge dose of the samples exhibit a universal dependence on the energy of the primary impinging electrons. State-of-the-art models can successfully be used to describe the spectroscopic data. The supplied spectral dependence of electron emission and integrated electron yield as well as the derived parametrization can serve as a basis for forthcoming simulations of electron cloud formation and multipacting.

This chapter is on multiobjective bilevel optimization, i.e. on bilevel optimization problems with multiple objectives on the lower or on the upper level, or even on both levels. We give an overview on the major optimality notions used in multiobjective optimization. We provide characterization results for the set of optimal solutions of multiobjective optimization problems by means of scalarization functionals and optimality conditions. These can be used in theoretical and numerical approaches to multiobjective bilevel optimization.As multiple objectives arise in multiobjective optimization as well as in bilevel optimization problems, we also point out the results on the connection between these two classes of optimization problems. Finally, we give reference to numerical approaches which have been followed in the literature to solve these kind of problems. We concentrate in this chapter on nonlinear problems, while the results and statements naturally also hold for the linear case.

Particulate polymers at the nanoscale are exceedingly promising for diversified functional applications ranging from biomedical and energy to sensing, labeling, and catalysis. Tailored structural features (i.e., size, shape, morphology, internal softness, interior cross-linking, etc.) determine polymer nanoparticles' impact on the cargo loading capacity and controlled/sustained release, possibility of endocytosis, degradability, and photostability. The designed interfacial features, however (i.e., stimuli-responsive surfaces, wrinkling, surface porosity, shell-layer swellability, layer-by-layer surface functionalization, surface charge, etc.), regulate nanoparticles interfacial interactions, controlled assembly, movement and collision, and compatibility with the surroundings (e.g., solvent and biological environments). These features define nanoparticles' overall properties/functions on the basis of homogeneity, stability, interfacial tension, and minimization of the surface energy barrier. Lowering of the resultant outcomes is directly influenced by inhomogeneity in the structural and interfacial design through the structure-function relationship. Therefore, a key requirement is to produce well-defined polymer nanoparticles with controlled characteristics. Polymers are amorphous, flexible, and soft, and hence controlling their structural/interfacial features through the single-step process is a challenge. The microfluidics reaction strategy is very promising because of its wide range of advantages such as efficient reactant mixing and fast phase transfer. Overall, this feature article highlights the state-of-the-art synthetic features of polymer nanoparticles with perspectives on their advanced applications.

We present a study of buried GaP/Si(001) heterointerfaces by hard X-ray photoelectron spectroscopy. Well-defined thin (4-50 nm) GaP films were grown on Si(001) substrates with 2&ring; miscut orientations by metalorganic vapor phase epitaxy. Core level photoelectron intensities and valence band spectra were measured on heterostructures as well as on the corresponding reference (bulk) substrates. Detailed analysis of core level peaks revealed line broadening and energetic shifts. Valence band offsets were derived for the films with different thickness. Based on the observed variation of the valence band offsets with the GaP film thickness and on the experimental evidence of line broadening, the existence of charge displacement at the GaP/Si(001) interface is suggested.

The next-generation smart grid for the storage and delivery of renewable energy urgently needs to develop a low-cost and rechargeable energy storage technology beyond lithium-ion batteries (LIBs). Owing to the abundance of potassium (K) resources and the similar electrochemical performance to that of LIBs, potassium-ion batteries (PIBs) have been attracted considerable interest in recent years, and significant progress has been achieved concerning the discovery of high-performance electrode materials for PIBs. This review especially summarizes the latest research progress regarding anode materials for PIBs, including carbon materials, organic materials, alloys, metal-based compounds, and other new types of compounds. The reversible K-ion storage principle and the electrochemical performance (i.e., capacity, potential, rate capability, and cyclability) of these developed anode materials are summarized. Furthermore, the challenges and the corresponding effective strategies to enhance the battery performance of the anode materials are highlighted. Finally, prospects of the future development of high-performance anode materials for PIBs are discussed.

Priority data have been obtained on the effects of repeated systemic administrations of water-dispersible single-walled carbon nanotubes (SWCNTs) to spontaneously hypertensive rats with respect to constitutive NO-synthase (cNOS). As is known, NO is an inhibitory transmitter in the cardiovascular system. It was found that the systemic (i.p., subcutaneous, and i.m.) introductions of SWCNTs during two weeks resulted in considerable elevations of the NO2- level (a marker of NO bioavailability) in the blood of experimental hypertensive animals. Thus, SWCNTs may be used in the future for antihypertensive therapy as a novel agent capable of activating cNOS and, thus, increasing the NO production in central and peripheral elements of the cardiovascular system.

C60 fullerenes have proved their therapeutic effects and efficacy by the results of countless experiments. For further usage of these nanoparticles, the systematic toxicological investigations are required. Blood compatibility should be studied for C60 fullerenes due to the potential blood contact. Currently, available data is not systematic and has not provided insights into possible side effects of C60 fullerenes on blood components. In this study, water-soluble pristine C60 fullerenes were tested in vitro to assess their biocompatibility in rabbit. The blood compatibility has been evaluated looking at the impact of C60 fullerenes on erythrocyte integrity, platelet aggregation, and some blood factors involved in coagulation. Our results revealed that C60 fullerenes cannot elicit hemolysis at studied concentrations and did not show any effect on coagulation process. C60 fullerenes in concentration-dependent manner increased ADP-dependent platelet aggregation and changed the key kinetic parameters of these processes. C60 fullerenes inhibited thrombin amidolytic activity but did not affect the activities of other studied coagulation factors. The prothrombotic property of C60 fullerenes could be the potential risk factor that leads to enhancement of vascular thrombosis. The ability of fullerene to inhibit thrombin activity is important for the pharmacological use of these carbon nanoparticles as anticoagulant agents.

Nickel-cobalt borides (denoted as NCBs) have been considered as a promising candidate for aqueous supercapacitors due to their high capacitive performances. However, most reported NCBs are amorphous that results in slow electron transfer and even structure collapse during cycling. In this work, a nanocrystallized NCBs-based supercapacitor is successfully designed via a facile and practical microimpinging stream reactor (MISR) technique, composed of a nanocrystallized NCB core to facilitate the charge transfer, and a tightly contacted Ni-Co borates/metaborates (NCBi) shell which is helpful for OH^- adsorption. These merits endow NCBNCBi a large specific capacity of 966 C g^-1 (capacitance of 2415 F g^-1) at 1 A g^-1 and good rate capability (633.2 C g^-1 at 30 A g^-1), as well as a very high energy density of 74.3 Wh kg^-1 in an asymmetric supercapacitor device. More interestingly, it is found that a gradual in situ conversion of core NCBs to nanocrystallized Ni-Co (oxy)-hydroxides inwardly takes place during the cycles, which continuously offers large specific capacity due to more electron transfer in the redox reaction processes. Meanwhile, the electron deficient state of boron in metal-borates shells can make it easier to accept electrons and thus promote ionic conduction.

The development of highly crystalline perovskite films with large crystal grains and few surface defects is attractive to obtain high-performance perovskite solar cells (PSCs) with good device stability. Herein, we simultaneously improve the power conversion efficiency (PCE) and humid stability of the CH3NH3PbI3 (CH3NH3 = MA) device by incorporating small organic molecule IT-4F into the perovskite film and using a buffer layer of PFN-Br. The presence of IT-4F in the perovskite film can successfully improve crystallinity and enhance the grain size, leading to reduced trap states and longer lifetime of the charge carrier, and make the perovskite film hydrophobic. Meanwhile, as a buffer layer, PFN-Br can accelerate the separation of excitons and promote the transfer process of electrons from the active layer to the cathode. As a consequence, the PSCs exhibit a remarkably improved PCE of 20.55% with reduced device hysteresis. Moreover, the moisture-resistive film-based devices retain about 80% of their initial efficiency after 30 days of storage in relative humidity of 10-30% without encapsulation.

We demonstrate the excitation and characterization of whispering gallery modes in a deformed optical microcavity. To fabricate deformed microdisk microresonators we established a fabrication process relying on dry plasma etching tools for many degrees of freedom and a shape-accurate morphology. This approach allowed us to fabricate resonators of different sizes with a controlled sidewall angle and underetching in large quantities with reproducible properties such as a surface roughness RQ ≤ 2nm. The excitation and characterization of these modes were achieved by using a state-of-the-art tapered fiber coupling setup with a narrow linewidth tunable laser source. The conducted measurements in shortegg resonators showed at least two modes within a spectral range of about 237 pm. The highest Q-factors measured were in the range of 105. Wave optical eigenmode and frequency domain simulations were conducted that could partially reproduce the observed behavior and therefore allow us to compare the experimental results.

Nanoparticles with the sizes in the range (20-30) nm of apatite-type Na+,Zn2+,CO32--doped calcium phosphates were prepared from aqueous solution of Na+-Ca2+-Zn2+-NO3--CO32--PO43- system at molar ratios Ca2+/PO43- =1.67, CО32-/РО43- = 1, Zn2+:Ca2+ = 1:100 or 2:100. The elemental analysis showed growth of Zn2+ content in composition of samples from 0.61 to 1.95 wt% at increasing of Zn2+ amount in an initial solution. According to FTIR and Raman data, B-type substitution of PO43- by CO32- realized in apatite-type calcium phosphates. The mechanical properties study for prepared phases showed the dependence of Young's modulus and compressive strength on Zn2+ amount in their composition. Growth of S. epidermidis after the contact with synthesized apatite containing Na+ (0.25 wt%), Zn2+ (0.61 wt%) and CO32- (1.18 wt%) was significantly delayed with an extension of lag time from 1 to 13-14 h. The prepared sample can be considered as a new prospective biomaterial with antibacterial potential.

Epitaxial integration of direct-bandgap III-V compound semiconductors with silicon requires overcoming a significant lattice mismatch. To this end, GaAsP step-graded buffer layers are commonly applied. The thickness and composition of the individual layers are decisive for the envisaged strain relaxation. We study GaAsP growth by metalorganic vapor phase epitaxy in situ with reflection anisotropy spectroscopy. We find that the growth surface exhibits optical fingerprints of atomically well-ordered surfaces. These allow for tuning the interface preparation between adjacent layers. The spectral position of the characteristic peaks in the RA spectra, which are related to surface-modified bulk transitions, behaves similarly upon an increased As content as does the E1 interband transition of GaAsP at the growth temperature. The impact of strain on this shift is negligible. We thus monitor a bulk property via the surface reconstruction. An empiric model enables quantification of the As content of individual layers directly in situ without growth interruptions and for various surface reconstructions. Our findings are suitable for a simplified optimization of the GaAsP buffer growth for high-efficiency devices.

16S rRNA profiling has been applied for the investigation of bacterial communities of surface soil samples from forest-covered areas of ten prehistorical ramparts from different parts of Thuringia. Besides the majority bacterial types that are present in all samples, there could be identified bacteria that are highly abundant in some places and absent or low abundant in others. These differences are mainly related to the acidity of substrate and distinguish the communities of lime stone hills from soils of sand/quartzite and basalt hills. Minority components of bacterial communities show partially large differences that cannot be explained by the pH of the soil or incidental effects, only. They reflect certain relations between the communities of different places and could be regarded as a kind of signature-like patterns. Such relations had also been found in a comparison of the data from ramparts with formerly studied 16S rRNA profiling from an iron-age burial field. The observations are supporting the idea that a part of the components of bacterial communities from soil samples reflect their ecological history and can be understood as the "ecological memory" of a place. Probably such memory effects can date back to prehistoric times and might assist in future interpretations of archaeological findings on the prehistoric use of a place, on the one hand. On the other hand, the genetic profiling of soils of prehistoric places contributes to the evaluation of anthropogenic effects on the development of local soil bacterial diversity.

Linear atomic chains containing a single Kondo atom, Co, and several nonmagnetic atoms, Cu, were assembled atom by atom on Cu(111) with the tip of a scanning tunneling microscope. The resulting one-dimensional wires, CumCoCun (0≤m,n≤5), exhibit a rich evolution of the single-Co Kondo effect with the variation of m and n, as inferred from changes in the line shape of the Abrikosov-Suhl-Kondo resonance. The most striking result is the quenching of the resonance in CuCoCu2 and Cu2CoCu2 clusters. State-of-the-art first-principles calculations were performed to unravel possible microscopic origins of the remarkable experimental observations.

Fit in einer Woche! Dieses Buch ist als Begleiter für die Vorbereitung auf Mathematikklausuren des ersten Universitätssemesters konzipiert. Die mehr als 100 klausurrelevanten Aufgaben und Lösungen sind so ausgewählt, dass eine intensive Vorbereitung etwa einer Woche bedarf. In jedem Abschnitt finden Sie eine breite Auswahl von Aufgaben, die in Klausuren zur Höheren Mathematik I oder Analysis I gestellt wurden. Dazu wird eine ausführliche und möglichst einfache Lösung formuliert, mit der das entsprechende Thema gleichzeitig wiederholt wird. Mit einer Zusammenfassung der wesentlichen mathematischen Zusammenhänge und Verfahren schließt jeder Abschnitt. Die behandelten Themen sind: - Grenzwerte - Reihen und Potenzreihen - Komplexe Zahlen - Eigenschaften von Funktionen - Differentation und Extremwerte - Taylorpolynom und Restgliedabschätzung - Integration, partielle Integration und Substitutionsregel - Partialbruchzerlegung und Integration rationaler Funktionen - Uneigentliche Integrale - Fourierreihen - Vollständige Induktion - Lineare Gleichungssysteme, Rang und Determinante - Lineare Abbildungen, Basen und Eigenwerte - Analytische Geometrie Die mathematischen Abschnitte werden durch drei komplette Beispielklausuren mit Lösungen abgerundet. Zusätzlich findet der Leser zwei Abschnitte mit praktischen und fundierten Hinweisen zur Prüfungsvorbereitung. Es eignet sich für Studierende der Ingenieurwissenschaften, der Wirtschaftswissenschaften, Biologie, Chemie und Informatik zur Prüfungsvorbereitung für Erstsemesterklausuren im Bereich Mathematik. Auf plus.hanser-fachbuch.de finden Sie zu diesem Titel kostenloses digitales Zusatzmaterial: die Kapitelzusammenfassungen und das Wichtigste für eine Klausur in Analysis I bzw. Höherer Mathematik I auf zwei Seiten

The understanding of the dissolution and precipitation of minerals and its impact on the transport of fluids in porous media is essential for various subsurface applications, including shale gas production using hydraulic fracturing ("fracking"), CO2 sequestration, or geothermal energy extraction. In this work, we conducted a flow through column experiment to investigate the effect of barite precipitation following the dissolution of celestine and consequential permeability changes. These processes were assessed by a combination of 3D non-invasive magnetic resonance imaging, scanning electron microscopy, and conventional permeability measurements. The formation of barite overgrowths on the surface of celestine manifested in a reduced transverse relaxation time due to its higher magnetic susceptibility compared to the original celestine. Two empirical nuclear magnetic resonance (NMR) porosity-permeability relations could successfully predict the observed changes in permeability by the change in the transverse relaxation times and porosity. Based on the observation that the advancement of the reaction front follows the square root of time, and micro-continuum reactive transport modelling of the solid/fluid interface, it can be inferred that the mineral overgrowth is porous and allows the diffusion of solutes, thus affecting the mineral reactivity in the system. Our current investigation indicates that the porosity of the newly formed precipitate and consequently its diffusion properties depend on the supersaturation in solution that prevails during precipitation.

In this paper the compound work function algorithm for solving the generalized k-server problem is proposed. This problem is an online k-server problem with parallel requests where several servers can also be located on one point. In 1995 Koutsoupias and Papadimitriouhave proved that the well-known work function algorithm is competitive for the (usual) k-server problem. A proof, where a potential-like function argument is included, was given by Borodinand El-Yaniv in 1998. Unfortunately, certain techniques of these proofs cannot be applied to show that a natural generalization of the work function algorithm is competitive for the problem with parallel requests. Values of work functions, which are used by the compound work function algorithm are derived from a surrogate problem, where at most one server must be moved in servicing the request in each step. We can show that the compound work function algorithm is competitive with the same bound of the ratio as in the case of the usual problem.

In real life applications, optimization problems with more than one objective function are often of interest. Next to handling multiple objective functions, another challenge is to deal with uncertainties concerning the realization of the decision variables. One approach to handle these uncertainties is to consider the objectives as set-valued functions. Hence, the image of one decision variable is a whole set, which includes all possible outcomes of this decision variable. We choose a robust approach and thus these sets have to be compared using the so-called upper-type less order relation. We propose a numerical method to calculate a covering of the set of optimal solutions of such an uncertain multiobjective optimization problem. We use a branch-and-bound approach and lower and upper bound sets for being able to compare the arising sets. The calculation of these lower and upper bound sets uses techniques known from global optimization, as convex underestimators, as well as techniques used in convex multiobjective optimization as outer approximation techniques. We also give first numerical results for this algorithm.

SciPost Journals Publication Detail SciPost Phys. 6, 058 (2019) The impact of non-ideal surfaces on the solid-water interaction: a time-resolved adsorption study

Optical microdisk cavities with certain asymmetric shapes are known to possess unidirectional far-field emission properties. Here, we investigate arrays of these dielectric microresonators with respect to their emission properties resulting from the coherent behavior of the coupled constituents. This approach is inspired by electronic mesoscopic physics where the additional interference effects are known to enhance the properties of the individual system. As an example, we study the linear arrangement of nominally identical Lima¸con-shaped cavities and find mostly an increase of the portion of directional emitted light while its angular spread is largely diminished from 20 deg for the single cavity to about 3 deg for a linear array of 10 Lima¸con resonators, in fair agreement with a simple array model. Moreover, by varying the intercavity distance, we observe windows of reversion of the emission directionality and superdirectionality that can be interesting for applications like optical sensing or interconnects. We introduce a generalized array factor model that takes the coupling into account.

Room temperature scanning tunneling microscopy was used to investigate the adsorption of a dye molecule, iron-phthalocyanine (FePc), on ZnO(0001). Submolecular resolution reveals the orientation of molecules with respect to crystallographic directions of the surface. Upon adsorption, the molecular symmetry is reduced. First-principles calculations trace these observations to a strong molecule-substrate bond, which induces deformations of the molecule.

Set-optimization has attracted increasing interest in the last years, as for instance uncertain multiobjective optimization problems lead to such problems with a set- valued objective function. Thereby, from a practical point of view, most of all the so-called set approach is of interest. However, optimality conditions for these problems, for instance using directional derivatives, are still very limited. The key aspect for a useful directional derivative is the definition of a useful set difference for the evaluation of the numerator in the difference quotient. We present here a new set difference which avoids the use of a convex hull and which applies to arbitrary convex sets, and not to strictly convex sets only. The new set difference is based on the new concept of generalized Steiner sets. We introduce the Banach space of generalized Steiner sets as well as an embedding of convex sets in this space using Steiner points. In this Banach space we can easily define a difference and a directional derivative. We use the latter for new optimality conditions for set optimization. Numerical examples illustrate the new concepts.

Set optimization with the set approach has recently gained increasing interest due to its practical relevance. In this problem class one studies optimization problems with a set-valued objective map and defines optimality based on a direct comparison of the images of the objective function, which are sets here. Meanwhile, in the literature a wide range of theoretical tools as scalarization approaches and derivative concepts as well as first numerical algorithms are available. These numerical algorithms require on the one hand test instances where the optimal solution sets are known. On the other hand, in most examples and test instances in the literature only set-valued maps with a very simple structure are used. We study in this paper such special set-valued maps and we show that some of them are such simple that they can equivalently be expressed as a vector optimization problem. Thus we try to start drawing a line between simple set-valued problems and such problems which have no representation as multiobjective problems. Those having a representation can be used for defining test instances for numerical algorithms with easy verifiable optimal solution set.

General Nonlinear Differential Algebraic Equations and Tracking Problems: A Robotics Example -- DAE Aspects in Vehicle Dynamics and Mobile Robotics -- Open-loop Control of Underactuated Mechanical Systems Using Servo-constraints: Analysis and Some Examples -- Systems of Differential Algebraic Equations in Computational Electromagnetics -- Gas Network Benchmark Models -- Topological Index Analysis Applied to Coupled Flow Networks -- Nonsmooth DAEs with Applications in Modeling Phase Changes -- Continuous, Semi-Discrete, and Fully Discretized Navier-Stokes Equations