Publications at the Department of Mathematics and Natural Sciences from 2019

Results: 897
Created on: Sat, 27 Apr 2024 23:08:22 +0200 in 0.1053 sec


Flecken, Franziska; Knapp, Anna; Grell, Toni; Dreßler, Christian; Hanf, Schirin
Acute bite angle POP- and PSP-type ligands and their trinuclear copper(I) complexes: synthesis and photo-luminescence properties. - In: Inorganic chemistry, ISSN 1520-510X, Bd. 62 (2023), 32, S. 13038-13049

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.



https://doi.org/10.1021/acs.inorgchem.3c01865
Bang-Jensen, Jørgen; Hörsch, Florian; Kriesell, Matthias
Complexity of (arc)-connectivity problems involving arc-reversals or deorientations. - In: Theoretical computer science, Bd. 973 (2023), 114097

By a well known theorem of Robbins, a graph G has a strongly connected orientation if and only if G is 2-edge-connected and it is easy to find, in linear time, either a cut edge of G or a strong orientation of G. A result of Durand de Gevigney shows that for every it is NP-hard to decide if a given graph G has a k-strong orientation. Thomassen showed that one can check in polynomial time whether a given graph has a 2-strong orientation. This implies that for a given digraph D we can determine in polynomial time whether we can reorient (=reverse) some arcs of to obtain a 2-strong digraph. This naturally leads to the question of determining the minimum number of such arcs to reverse before the resulting graph is 2-strong. In this paper we show that finding this number is NP-hard. If a 2-connected graph G has no 2-strong orientation, we may ask how many of its edges we may orient so that the resulting mixed graph is still 2-strong. Similarly, we may ask for a 2-edge-connected graph G how many of its edges we can orient such that the resulting mixed graph remains 2-arc-strong. We prove that when restricted to graphs satisfying suitable connectivity conditions, both of these problems are equivalent to finding the minimum number of edges we must double in a 2-edge-connected graph in order to obtain a 4-edge-connected graph. Using this, we show that all these three problems are NP-hard. Finally, we consider the operation of deorienting an arc uv of a digraph D meaning replacing it by an undirected edge between the same vertices. In terms of connectivity properties, this is equivalent to adding the opposite arc vu to D. We prove that for every it is NP-hard to find the minimum number of arcs to deorient in a digraph D in order to obtain an ℓ-strong digraph.



https://doi.org/10.1016/j.tcs.2023.114097
Omidian, Maryam; Schulte, Stefan; Néel, Nicolas; Kröger, Jörg
Scanning tunneling spectroscopy of lithium-decorated graphene. - In: Annalen der Physik, ISSN 1521-3889, Bd. 535 (2023), 11, 2300249, S. 1-8

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.



https://doi.org/10.1002/andp.202300249
Ran, Yan; Ren, Jie; Yang, Zhi Chao; Zhao, Huaping; Wang, Yude; Lei, Yong
The 3D flower-like MnV12O31&hahog;10H2O as a high-capacity and long-lifespan cathode material for aqueous zinc-ion batteries. - In: Small structures, ISSN 2688-4062, Bd. 4 (2023), 11, 2300136, S. 1-11

Selecting the right cathode material is a key component to achieving high-energy and long-lifespan aqueous zinc-ion batteries (AZIBs); however, the development of cathode materials still faces serious challenges due to the high polarization of Zn2+. In this work, MnV12O31&hahog;10H2O (MnVO) synthesized via a one-step hydrothermal method is proposed as a promising cathode material for AZIBs. Because the stable layered structure and hieratical morphology of MnVO provide a large layer space for rapid ion transports, this material exhibits high specific capacity (433 mAh g−1 at 0.1 A g−1), an outstanding long-term cyclability (5000 cycles at a current density of 3 A g−1), and an excellent energy density (454.65 Wh kg−1). To illustrate the intercalation mechanism, ex situ X-Ray diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy are adopted, uncovering an H+/Zn2+ dual-cation co-intercalation processes. In addition, density-functional theory calculation analysis shows that MnVO has a delocalized electron cloud and the diffusion energy barrier of Zn2+ in MnVO is low, which promotes the Zn2+ transport and consequently improves the reversibility of the battery upon deep cycling. The key and enlightening insights are provided in the results for designing high-performance vanadium-oxide-based cathode materials for AZIBs.



https://doi.org/10.1002/sstr.202300136
Xie, Ting; Ehrhardt, Linda; Günther, Mike; Köhler, Michael; Cao-Riehmer, Jialan
Current to biomass: media optimization and strain selection from cathode-associated microbial communities in a two-chamber electro-cultivation reactor. - In: Environments, ISSN 2076-3298, Bd. 10 (2023), 6, 97, S. 1-19

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.



https://doi.org/10.3390/environments10060097
Stapf, Siegfried; Siebert, Niklas; Spalek, Timo; Hartmann, Vincent; Gizatullin, Bulat; Mattea, Carlos
Binary fluids in mesoporous materials: phase separation studied by NMR relaxation and diffusion. - In: Magnetic resonance letters, ISSN 2772-5162, Bd. 3 (2023), 2, S. 108-117

Relaxation and diffusion measurements were carried out on single and binary liquids filling the pore space of controlled porous glass Vycor with an average pore size of about 4 nm. The dispersion of the longitudinal relaxation time T1 is discussed as a means to identify liquid-surface interaction based on existing models developed for metal-free glass surfaces. In addition, the change of T1 and T2 with respect to their bulk values is discussed, in particular T2 serves as a probe for the strength of molecular interactions. As the native glass surface is polar and contains a large amount of hydroxyl groups, a pronounced interaction of polar and protic adsorbate liquids is expected; however, the T1 dispersion, and the corresponding reduction of T2, are also observed for non-polar liquids such as alkanes and cyclohexane. Deuterated liquids are employed for simplifying data analysis in binary systems, but also for separating the respective contributions of intra- and intermolecular interactions to the overall relaxation rate. Despite the lack of paramagnetic impurities in the glass material, 1H and 2H relaxation dispersions of equivalent molecules are frequently found to differ from each other, suggesting intermolecular relaxation mechanisms for the 1H nuclei. The variation of the T1 dispersion when comparing single and binary systems gives clear evidence for the preferential adsorption of one of the two liquids, suggesting complete phase separation in several cases. Measurement of the apparent tortuosity by self-diffusion experiments supports the concept of a local variation of sample composition within the porespace.



https://doi.org/10.1016/j.mrl.2023.03.002
Behrndt, Jussi; Schmitz, Philipp; Teschl, Gerald; Trunk, Carsten
Perturbation and spectral theory for singular indefinite Sturm-Liouville operators. - Ilmenau : Technische Universität Ilmenau, Institut für Mathematik, 2023. - 1 Online-Ressource (26 Seiten). - (Preprint ; M23,08)

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.



https://nbn-resolving.org/urn:nbn:de:gbv:ilm1-2023200208
Honecker, Maria Christine; Gernandt, Hannes; Wulff, Kai; Trunk, Carsten; Reger, Johann
Feedback rectifiable pairs and stabilization of switched linear systems. - Ilmenau : Technische Universität Ilmenau, Institut für Mathematik, 2023. - 1 Online-Ressource (12 Seiten). - (Preprint ; M23,07)

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 switched system is in upper triangular form. 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. Several examples illustrate the characteristics of the problem considered and the application of the proposed constructive procedure.



https://nbn-resolving.org/urn:nbn:de:gbv:ilm1-2023200194
Selzer, Silas A.; Bauer, Fabian; Bohm, Sebastian; Runge, Erich; Bretschneider, Peter
Physics-guided machine learning techniques for improving temperature calculations of high-voltage transmission lines. - In: Die Energiewende beschleunigen, (2023), S. 353-360

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.



Eichfelder, Gabriele; Warnow, Leo
A hybrid patch decomposition approach to compute an enclosure for multi-objective mixed-integer convex optimization problems. - In: Mathematical methods of operations research, ISSN 1432-5217, Bd. 0 (2023), 0, insges. 30 S.

In multi-objective mixed-integer convex optimization, multiple convex objective functions need to be optimized simultaneously while some of the variables are restricted to take integer values. In this paper, we present a new algorithm to compute an enclosure of the nondominated set of such optimization problems. More precisely, we decompose the multi-objective mixed-integer convex optimization problem into several multi-objective continuous convex optimization problems, which we refer to as patches. We then dynamically compute and improve coverages of the nondominated sets of those patches to finally combine them to obtain an enclosure of the nondominated set of the multi-objective mixed-integer convex optimization problem. Additionally, we introduce a mechanism to reduce the number of patches that need to be considered in total. Our new algorithm is the first of its kind and guaranteed to return an enclosure of prescribed quality within a finite number of iterations. For selected numerical test instances we compare our new criterion space based approach to other algorithms from the literature and show that much larger instances can be solved with our new algorithm.



https://doi.org/10.1007/s00186-023-00828-x