IA Scholar Query: A chargescaling implementation of the variational electrostatic projection method.
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Mon, 21 Nov 2022 00:00:00 GMT
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Ethanol exchange between two graphene surfaces in nanoconfined aqueous solution: Rate and mechanism
https://scholar.archive.org/work/xqx3wndhkngf3ktygoy7ancide
We observe, by computer simulations, a remarkable longdistance, rare, but repetitive, exchange of ethanol molecules between two parallel graphene surfaces in nanoconfined, aqueous, ethanol solutions. We compute the rate of exchange as a function of the separation (d) between the two surfaces. We discover that the initiating (or, the launching) step in this exchange is the attainment of an instantaneous orientation of the carbon–oxygen bond vector relative to the graphene surface. This observation led us to construct a twodimensional free energy surface for this exchange, with respect to two order parameters, namely, (i) the perpendicular distance of ethanol molecule from the graphene surfaces, z, and (ii) the orientation of the O–C bond vector, θ, of the tagged ethanol molecule. For d = 3 nm, the rate of exchange is found to be 0.44 ns−1 for the force field used. We also vary the force field and determine the sensitivity of the rate. From the free energy landscape, one could determine the minimum energy pathway. We use both, the transition state theory and Kramers' theory, to calculate the rate. The calculated rate agrees well with the simulated value as mentioned above. We find that the rate of exchange phenomenon is sensitive to the interaction strength of graphene and the hydrophobic group of ethanol. The free energy landscape exchange shows dependence on the distance separation of the two hydrophobic surfaces and reveals interesting features.
Sangita Mondal, Subhajit Acharya, Sayantan Mondal, Biman Bagchi
work_xqx3wndhkngf3ktygoy7ancide
Mon, 21 Nov 2022 00:00:00 GMT

Pseudopeptidic Host Adaptation in Peptide Recognition Unveiled by Ion Mobility Mass Spectrometry
https://scholar.archive.org/work/nzd4hx4ntrfmpjg526u2jevd4q
The complexation of the glutamictyrosineglutamic tripeptide (EYE) with a series of pseudopeptidic cages has been thoroughly investigated using different analytical techniques. Stoichiometry and affinities of the supramolecular host : guest...
Lucía Tapia, Yolanda Pérez, Jordi Sola, Santiago V. Luis, Ignacio Alfonso, Cristian Vicent Barrera
work_nzd4hx4ntrfmpjg526u2jevd4q
Mon, 21 Nov 2022 00:00:00 GMT

Energy dynamics, heat production and heatwork conversion with qubits: towards the development of quantum machines
https://scholar.archive.org/work/5jk4gl2uz5fzdoognhj6fpcqiy
We present an overview of recent advances in the study of energy dynamics and mechanisms for energy conversion in qubit systems with special focus on realizations in superconducting quantum circuits. We briefly introduce the relevant theoretical framework to analyze heat generation, energy transport and energy conversion in these systems with and without timedependent driving considering the effect of equilibrium and nonequilibrium environments. We analyze specific problems and mechanisms under current investigation in the context of qubit systems. These include the problem of energy dissipation and possible routes for its control, energy pumping between driving sources and heat pumping between reservoirs, implementation of thermal machines and mechanisms for energy storage. We highlight the underlying fundamental phenomena related to geometrical and topological properties, as well as manybody correlations. We also present an overview of recent experimental activity in this field.
Liliana Arrachea
work_5jk4gl2uz5fzdoognhj6fpcqiy
Sun, 20 Nov 2022 00:00:00 GMT

Ultrafast optically induced spin transfer in ferromagnetic alloys
https://scholar.archive.org/work/rhd722eatvfq7ogfmsq5cuynfu
The vision of using light to manipulate electronic and spin excitations in materials on their fundamental time and length scales requires new approaches in experiment and theory to observe and understand these excitations. The ultimate speed limit for alloptical manipulation requires control schemes for which the electronic or magnetic subsystems of the materials are coherently manipulated on the time scale of the laser excitation pulse. In our work, we provide experimental evidence of such a direct, ultrafast, and coherent spin transfer between two magnetic subsystems of an alloy of Fe and Ni. Our experimental findings are fully supported by timedependent density functional theory simulations and, hence, suggest the possibility of coherently controlling spin dynamics on subfemtosecond time scales, i.e., the birth of the research area of attomagnetism.
M. Hofherr, S. Häuser, J.K. Dewhurst, P. Tengdin, S. Sakshath, H.T. Nembach, S.T. Weber, J.M. Shaw, T.J. Silva, H.C. Kapteyn, M. Cinchetti, B. Rethfeld, M.M. Murnane, D. Steil, B. Stadtmüller, S. Sharma, M. Aeschlimann, S. Mathias, Technische Informationsbibliothek (TIB)
work_rhd722eatvfq7ogfmsq5cuynfu
Fri, 18 Nov 2022 00:00:00 GMT

Global optimization of extraframework ensembles in zeolites: on the structure of extraframework aluminium species in MOR and MFI zeolites
https://scholar.archive.org/work/bhjwsa54zfbc5cz6f3l2rg5weu
Metalmodified zeolites are versatile catalytic materials with a wide range of industrial applications. Their catalytic behaviour is determined by the nature of the externally introduced cationic species, i.e., its geometry,...
Elena Khramenkova, Harshini Venkatraman, Victor Soethout, Evgeny A Pidko
work_bhjwsa54zfbc5cz6f3l2rg5weu
Fri, 18 Nov 2022 00:00:00 GMT

Superconducting phase transition reveals an electromagnetic coupling to a scalar field potential that generates mechanical work
https://scholar.archive.org/work/a6dgayaxn5fdnjytkvgwoakdte
Pressureinduced, spontaneous diamagnetism associated with critical behaviour is determined experimentally in a polar dielectric fluid containing nanoscale, clathrate hydrate cage structures. As with Type II superconductivity, Abrikosov vortices come to penetrate the external diamagnetic field such that it reduces to zero for particular values of the magnet flux. The external magnetic field is thus revealed to be the order parameter that signifies a phase transition between Type II superconducting behaviour and a dual of Type I superconducting behaviour. This phase transition is described by a distinctive universality class of critical exponents. The Abrikosov vortices are interpreted as effective magnetic monopole defects associated with the nonequilibrium, geometrically frustrated system. The magnitude of the spontaneous Type I response is consistent with exponential coupling of the spontaneous magnetism with an external scalar field potential made accessible through inertia and hyperbolic geometry. Under this interpretation, magnetic monopole defects act as inhomogeneous nucleation sites able to expand or contract the volume of the system in an analogue of cosmological inflation. The quantum vacuum origin of the scalar field is held responsible for the resulting mechanical work, so representing a potentially unlimited source of zeroemissions energy.
Mark Gibbons
work_a6dgayaxn5fdnjytkvgwoakdte
Fri, 18 Nov 2022 00:00:00 GMT

Generalized atomic limit of a double quantum dot coupled to superconducting leads
https://scholar.archive.org/work/ysjk2ijss5bnzdtwyxsddu4qr4
We present an exactly solvable effective model of a double quantum dot coupled to superconducting leads. This model is a generalization of the wellknown superconducting atomic limit approximation of the paradigmatic superconducting impurity Anderson model. However, in contrast to the standard atomic limit, and other effective models, it gives quantitatively correct predictions for the quantum phase transition boundaries, subgap bound states as well as Josephson supercurrent in a broad range of parameters including experimentally relevant regimes. The model allows fast and reliable parameter scans important for preparation and analysis of experiments which are otherwise inaccessible by more precise but computational heavy methods such as quantum Monte Carlo or the numerical renormalization group. The scans also allowed us to identify and investigate new previously unnoticed phase diagram regimes. We provide a thorough analysis of the strengths and limitations of the effective model and benchmark its predictions against numerical renormalization group results.
Martin Žonda and Peter Zalom and Tomáš Novotný and Georgios Loukeris and Jakob Bätge and Vladislav Pokorný
work_ysjk2ijss5bnzdtwyxsddu4qr4
Fri, 18 Nov 2022 00:00:00 GMT

Particle Physics at the European Spallation Source
https://scholar.archive.org/work/s3bnceenszgszp2k24dzwcw37m
Presently under construction in Lund, Sweden, the European Spallation Source (ESS) will be the world's brightest neutron source. As such, it has the potential for a particle physics program with a unique reach and which is complementary to that available at other facilities. This paper describes proposed particle physics activities for the ESS. These encompass the exploitation of both the neutrons and neutrinos produced at the ESS for high precision (sensitivity) measurements (searches).
H. Abele, A. Alekou, A. Algora, K. Andersen, S. Baessler, L. BarronPalos, J. Barrow, E. Baussan, P. Bentley, Z. Berezhiani, Y. Bessler, A. K. Bhattacharyya, A. Bianchi, J. Bijnens, C. Blanco, N. Blaskovic Kraljevic, M. Blennow, K. Bodek, M. Bogomilov, C. Bohm, B. Bolling, E. Bouquerel, G. Brooijmans, L. J. Broussard, O. Buchan, A. Burgman, H. Calen, C. J. Carlile, J. Cederkall, E. Chanel, P. Christiansen, V. Cirigliano, J. I. Collar, M. Collins, C. B. Crawford, E. Cristaldo Morales, P. Cupial, L. D'Alessi, J. I. M. Damian, H. Danared, D. Dancila, J. P. A. M. de Andre, J. P. Delahaye, S. Degenkolb, D. D. Di Julio, M. Dracos, K. Dunne, I. Efthymiopoulos, T. Ekelof, L. Eklund, M. Eshraqi, I. Esteban, G. Fanourakis, A. Farricker, E. FernandezMartinez, M. J. Ferreira, M. Fertl, P. Fierlinger, B. Folsom, A. Frank, A. Fratangelo, U. FrimanGayer, T. Fukuda, H .O .U. Fynbo, A. Garcia Sosa, N. Gazis, B. Galnander, Th. Geralis, M. Ghosh, G. Gokbulut, J .J. GomezCadenas, M. GonzalezAlonso, F. Gonzalez, L. Halic, C. Happe, P. Heil, A. Heinz, H. Herde, M. Holl, T. Jenke, M. Jenssen, E. Jericha, H. T. Johansson, R. Johansson, T. Johansson, Y. Kamyshkov, A. Kayis Topaksu, B. Kildetoft, K. Kirch, B. Klicek, E. Klinkby, R. Kolevatov, G. Konrad, M. Koziol, K. Krhac, A. Kupsc, L. Lacny, L. Larizgoitia, C. M. Lewis, M. Lindroos, E. Lychagin, E. Lytken, C. Maiano, P. Marciniewski, G. Markaj, B. Markisch, C. Marrelli, C. Martins, B. Meirose, M. Mezzetto, N. Milas, D. Milstead, F. Monrabal, G. Muhrer, A. Nepomuceno, V. Nesvizhevsky, T. Nilsson, P. Novella, M. Oglakci, T. Ohlsson, M. Olvegard, A. Oskarsson, T. Ota, J. Park, D. Patrzalek, H. Perrey, M. Persoz, G. Petkov, F.M. Piegsa, C. Pistillo, P. Poussot, P. Privitera, B. Rataj, D. Ries, N. Rizzi, S. RosauroAlcaraz, D. Rozpedzik, D. Saiang, V. Santoro, U. Schmidt, H. Schober, I. Schulthess, S. Silverstein, A. Simon, H. Sina, J. Snamina, W. M. Snow, T. Soldner, G. Stavropoulos, M. Stipcevic, B. Szybinski, A. Takibayev, Z. Tang, R. Tarkeshian, C. Theroine, J. Thorne, F. Terranova, J. Thomas, T. Tolba, P. TorresSanchez, E. Trachanas, R. Tsenov, U. I. Uggerhoj, G. VankovaKirilova, N. Vassilopoulos, R. Wagner, X. Wang, E. Wildner, M. Wolke, J. Wurtz, S. C. Yiu, S. G. Yoon, A. R. Young, L. Zanini, J. Zejma, D. Zerzion, O. Zimmer, O. Zormpa, Y. Zou
work_s3bnceenszgszp2k24dzwcw37m
Fri, 18 Nov 2022 00:00:00 GMT

Lectures on modular forms and strings
https://scholar.archive.org/work/rra4lqiauzezpnt4kq5ag3axnu
The goal of these lectures is to present an informal but precise introduction to a body of concepts and methods of interest in number theory and string theory revolving around modular forms and their generalizations. Modular invariance lies at the heart of conformal field theory, string perturbation theory, MontonenOlive duality, SeibergWitten theory, and Sduality in Type IIB superstring theory. Automorphic forms with respect to higher arithmetic groups as well as mock modular forms enter in toroidal string compactifications and the counting of black hole microstates. After introducing the basic mathematical concepts including elliptic functions, modular forms, Maass forms, modular forms for congruence subgroups, vectorvalued modular forms, and modular graph forms, we describe a small subset of the countless applications to problems in Mathematics and Physics, including those mentioned above.
Eric D'Hoker, Justin Kaidi
work_rra4lqiauzezpnt4kq5ag3axnu
Fri, 18 Nov 2022 00:00:00 GMT

Sounddriven singleelectron transfer in a circuit of coupled quantum rails
https://scholar.archive.org/work/bppujzbgtbhptftgv3kghqfubu
Surface acoustic waves (SAWs) strongly modulate the shallow electric potential in piezoelectric materials. In semiconductor heterostructures such as GaAs/AlGaAs, SAWs can thus be employed to transfer individual electrons between distant quantum dots. This transfer mechanism makes SAW technologies a promising candidate to convey quantum information through a circuit of quantum logic gates. Here we present two essential building blocks of such a SAWdriven quantum circuit. First, we implement a directional coupler allowing to partition a flying electron arbitrarily into two paths of transportation. Second, we demonstrate a triggered singleelectron source enabling synchronisation of the SAWdriven sending process. Exceeding a singleshot transfer efficiency of 99%, we show that a SAWdriven integrated circuit is feasible with single electrons on a large scale. Our results pave the way to perform quantum logic operations with flying electron qubits. © 2019, The Author(s).
Shintaro Takada, Hermann Edlbauer, Hugo V. Lepage, Junliang Wang, PierreAndré Mortemousque, Giorgos Georgiou, Crispin H. W. Barnes, Christopher J. B. Ford, Mingyun Yuan, Paulo V. Santos, Xavier Waintal, Arne Ludwig, Andreas D. Wieck, Matias Urdampilleta, Tristan Meunier, Christopher Bäuerle, Technische Informationsbibliothek (TIB)
work_bppujzbgtbhptftgv3kghqfubu
Fri, 18 Nov 2022 00:00:00 GMT

A general framework for quantifying uncertainty at scale
https://scholar.archive.org/work/msbd7yu3crfitf6gfef37myt3e
In many fields of science, comprehensive and realistic computational models are available nowadays. Often, the respective numerical calculations call for the use of powerful supercomputers, and therefore only a limited number of cases can be investigated explicitly. This prevents straightforward approaches to important tasks like uncertainty quantification and sensitivity analysis. This challenge can be overcome via our recently developed sensitivitydriven dimension adaptive sparse grid interpolation strategy. The method exploits, via adaptivity, the structure of the underlying model (such as lower intrinsic dimensionality and anisotropic coupling of the uncertain inputs) to enable efficient and accurate uncertainty quantification and sensitivity analysis at scale. We demonstrate the efficiency of our approach in the context of fusion research, in a realistic, computationally expensive scenario of turbulent transport in a magnetic confinement tokamak device with eight uncertain parameters, reducing the effort by at least two orders of magnitude. In addition, we show that our method intrinsically provides an accurate surrogate model that is nine orders of magnitude cheaper than the highfidelity model.
IonutGabriel Farcas, Gabriele Merlo, Frank Jenko
work_msbd7yu3crfitf6gfef37myt3e
Fri, 18 Nov 2022 00:00:00 GMT

Fewcycle laser driven reaction nanoscopy on aerosolized silica nanoparticles
https://scholar.archive.org/work/uczbfzusknd2bgmdsjbgf6wply
Nanoparticles offer unique properties as photocatalysts with large surface areas. Under irradiation with light, the associated nearfields can induce, enhance, and control molecular adsorbate reactions on the nanoscale. So far, however, there is no simple method available to spatially resolve the nearfield induced reaction yield on the surface of nanoparticles. Here we close this gap by introducing reaction nanoscopy based on threedimensional momentumresolved photoionization. The technique is demonstrated for the spatially selective proton generation in fewcycle laserinduced dissociative ionization of ethanol and water on SiO2 nanoparticles, resolving a pronounced variation across the particle surface. The results are modeled and reproduced qualitatively by electrostatic and quasiclassical meanfield Mie MonteCarlo (M3C) calculations. Reaction nanoscopy is suited for a wide range of isolated nanosystems and can provide spatially resolved ultrafast reaction dynamics on nanoparticles, clusters, and droplets.
Philipp Rupp, Christian Burger, Nora G Kling, Matthias Kübel, Sambit Mitra, Philipp Rosenberger, Thomas Weatherby, Nariyuki Saito, Jiro Itatani, Ali S. Alnaser, Markus B. Raschke, Eckart Rühl, Annika Schlander, Markus Gallei, Lennart Seiffert, Thomas Fennel, Boris Bergues, Matthias F. Kling, Technische Informationsbibliothek (TIB)
work_uczbfzusknd2bgmdsjbgf6wply
Fri, 18 Nov 2022 00:00:00 GMT

Selection and Dimensioning of Energy Storage Systems for Standalone Communities: A Review
https://scholar.archive.org/work/xeadrndg6rawxop3otyaqjic3i
The European Union's energy and climate policies are geared on reducing carbon dioxide emissions and advancing sustainable energy, focusing on a faster propagation of renewable energy sources to decarbonize the energy sector. The management of locally produced energy, which can be implemented by a microgrid capable of either being linked to the main grid or operating independently, is equally crucial. Additionally, it seems that electricity storage is the only practical way to manage energy effectively within a microgrid. Energy storage is hence one of the main technological parameters upon which future energy management has to be based. Especially during crisis periods (such as the COVID19 pandemic or the ongoing energy crisis), storage is a valuable tool to optimize energy management, particularly from renewables, in order to successfully cover demand fluctuation, hence achieving resilience, while at the same time reducing overall energy costs. The purpose of the paper is to analyze and present, in brief, the stateoftheart of the energy storage systems that are available on the market and discuss the upcoming technological improvements of the storage systems and, in particular, of batteries. The analysis will focus on the storage systems that can be used within a standalone community such as a microgrid, but not limited to it. In the analysis, short and longterm storage options are discussed, as well as varying storage capacities of the different technologies. The analysis is based on contemporary optimization tools and methods used for standalone communities. Understanding the stateoftheart of energy storage technology is crucial in order to achieve optimum solutions and will form the base for any further research.
Maria Symeonidou, Agis M. Papadopoulos
work_xeadrndg6rawxop3otyaqjic3i
Thu, 17 Nov 2022 00:00:00 GMT

High compositional resolution characterization of multicomponent macromolecular systems
https://scholar.archive.org/work/zfdyqawidzbzxnzzhv37wlds6q
Biopharmaceutical proteins have attracted increasing interest and been developed for treatment of various diseases due to their low toxicity, high affinity, and high efficacy. Subcutaneous injection, the most common delivery route for therapeutic proteins, requires high protein concentration formulations due to limited injection volume, resulting in challenges in manufacture, delivery, and stability of the drug products. Limited availability hinders the effective characterization of the physical properties of therapeutic proteins, especially during the early stage of development, where a large number of candidate formulations across a huge compositional space need to be screened. In this thesis, a dropletbased microfluidic device is innovated by incorporating a variety of sensing methods to quantify different physical properties of the concentrated protein solutions accurately and efficiently over a wide range of processrelevant parameters. Multiple particle tracking microrheology, birefringence, and turbidity are applied as the sensing methods to investigate viscosity, crystalline phase transitions, and phase separation of the protein solutions, respectively. The microfluidic technique provides data with high compositional resolution, and only requires a small sample volume. This work has demonstrated the potential of the developed novel technique to rapidly screen candidate formulations and provide guidance to facilitate the design of protein formulations to achieve desired properties. This technique can also be potentially applied as a complementary approach for computational methods to predict behaviors of high concentration formulations and facilitate understanding of the underlying mechanisms.
Deyu Yang
work_zfdyqawidzbzxnzzhv37wlds6q
Thu, 17 Nov 2022 00:00:00 GMT

Understanding the functionality of the transcription factor ERG at a molecular level
https://scholar.archive.org/work/yrln5toalnejfhjkf7wqzr4bbi
The ETS transcription factor ERG is a master regulator of multiple vascular processes. Pathological dysregulation of endothelial ERG has been linked to inflammatory disorders. In nonendothelial cells, aberrant ectopic overexpression of ERG in cancer is oncogenic. Whilst many aspects of ERG's biological and pathological role have been uncovered, the underlying molecular mechanisms are often not fully understood; likely impeded by the lack of a fulllength crystal structure. I combined in silico Molecular Dynamics (MD) and in vitro assays to gain further insight into the functionality of ERG at the molecular level. A new ERG fulllength structure was developed using MD. This model was used to study the structural basis for the binding specificity of ERG at DNA sequence variants of the ERG binding site. This identified key changes in ERGDNA contacts depending on the binding motif. ERG activity can be modulated through posttranslational modifications including phosphorylation. Using the new ERG structural model, I gained a better understanding of the molecular consequences of ERG phosphorylation by ERK2. I found that upon Ser215 and Ser96 phosphorylation ERG undergoes conformational changes in the C and N termini, respectively. Using an electrophoresis mobility shift assay I showed that Ser215 phosphorylation increased the DNA binding of ERG. This goes in line with the in silico observed structural change in the Cterminus of ERG, where the DNA binding domain is located. Finally, I identified structural differences in the DNA binding ETS domain in an ERG variant found in a patient with primary lymphodoema. I showed changes in DNA binding, which was confirmed independently using in vitr oassays. Overall, the new structural modelwas successfully used to gain insight into the molecular mechanism underlying ERGactivity. Other aspects of ERG activity could be studied with the new model, potentially aiding the development of new therapeutic strategies.
Astrid Stroobants, Ian Gould, Graeme Birdsey, Institute Of Chemical Biology, British Heart Foundation
work_yrln5toalnejfhjkf7wqzr4bbi
Thu, 17 Nov 2022 00:00:00 GMT

Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles
https://scholar.archive.org/work/34jamr4axvcrjdqgspyktuitxa
A classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the initial stages of the anion exchange process, a key feature of LDHs for their application in different fields. In particular, this study focuses on the active corrosion protection mechanism, where LDHs are able to entrap aggressive species from the solution while releasing fewer corrosive species or even corrosion inhibitors. With this purpose in mind, it was explored the release kinetics of the delivery of nitrate and 2mercaptobenzothiazole (MBT, a typical corrosion inhibitor) from layered double hydroxide particles triggered by the presence of aggressive chloride anions in solution. It was shown that the delamination of the cationic layers occurs during the anion exchange process, which is especially evident in the case of MBT−.
Gerard Novell Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes, Tiago L. P. Galvão
work_34jamr4axvcrjdqgspyktuitxa
Thu, 17 Nov 2022 00:00:00 GMT

Charge diffusion in relativistic resistive secondorder dissipative magnetohydrodynamics
https://scholar.archive.org/work/4wk6fvbupvck7kpyyrwnz5se24
We study charge diffusion in relativistic resistive secondorder dissipative magnetohydrodynamics. In this theory, charge diffusion is not simply given by the standard NavierStokes form of Ohm's law, but by an evolution equation which ensures causality and stability. This, in turn, leads to transient effects in the charge diffusion current, the nature of which depends on the particular values of the electrical conductivity and the chargediffusion relaxation time. The hyperbolic equations of motion are solved numerically by means of an implicitexplicit RungeKutta method, which we specifically develop for solving relativistic resistive secondorder dissipative magnetohydrodynamics and subject to various tests. We then study the system's evolution in a simplified 1+1dimensional scenario for a heavyion collision, where matter and electromagnetic fields are assumed to be transversely homogeneous, and investigate the cases of an initially nonexpanding fluid and a fluid initially expanding according to a Bjorken scaling flow. In the latter case, the scale invariance is broken by the ensuing selfconsistent dynamics of matter and electromagnetic fields. However, the breaking becomes quantitatively important only if the electromagnetic fields are sufficiently strong. The breaking of scale invariance is larger for smaller values of the conductivity. Aspects of entropy production from charge diffusion currents and stability are also discussed.
Ashutosh Dash, Masoud Shokri, Luciano Rezzolla, Dirk H. Rischke
work_4wk6fvbupvck7kpyyrwnz5se24
Thu, 17 Nov 2022 00:00:00 GMT

Secondary Zinc–Air Batteries: A View on Rechargeability Aspects
https://scholar.archive.org/work/3k7cgvt2pjachaoig47dmfuiae
Metal–air batteries hold a competitive energy density and are frequently recommended as a solution for lowcost, environmentally friendly electrochemical energy storage applications. Rechargeable zinc–air batteries are prominently studied future devices for energy storage applications. Up to date and despite substantial efforts over the last decades, it is not commercialized on a broader scale because of inadequate performance. Most essential, the ultimate longterm functional zinc–air battery has yet to be discovered. This challenge should be resolved appropriately before articulating the zinc–air batteries to commercial reality and be deployed widespread. We review the present status and some breakthroughs in rechargeable zinc–air batteries research in the last few years, focusing on the anoderelated issues. A critical overview of the last five years of the still less explored but essential aspects of rechargeability in zinc–air batteries, such as zinc utilization, solid electrolyte interface, and cell design is presented, some perspectives on possible solutions are offered.
Sudheer Kumar Yadav, Daniel Deckenbach, Jörg J. Schneider
work_3k7cgvt2pjachaoig47dmfuiae
Thu, 17 Nov 2022 00:00:00 GMT

Modelling the free energy of solvation: from datadriven to statistical mechanical approaches
https://scholar.archive.org/work/mogwa64tkbf5vovzxufciqff6m
The Gibbs free energy of solvation for a given solute in a solvent, usually considered at infinite dilution, provides a simple thermodynamic description of the solution and is related to numerous solvation properties. In the context of solution chemistry, it provides a route to understanding the effect of solvents on equilibrium constants and reaction rates. In the discovery of new drugs, the effectiveness of a drug depends in part on solubility and permeability, leading to the prediction of Gibbs free energy of solvation values to be used frequently in quantitative drug design. Given the importance of the Gibbs free energy of solvation, many predictive tools were developed, spanning quantum mechanical (QM) methods, empirical methods, and classical methods. Of note, empirical methods are datadriven approaches through statistical learning. In this work, we assembled a database of experimental Gibbs free energies of solvation and a corresponding set of 9 quantum mechanical (QM) solute descriptors and 12 bulk solvent descriptors. We also partitioned the Gibbs free energy of solvation into an electrostatic term and a nonelectrostatic term. The electrostatic term is the difference between the electronic energies of a solute in a vacuum and solvent obtained though using the X3LYP/631 G(d,p) electronic structure method and the Polarizable Continuum Model (PCM). We then obtain a separate database of derived nonelectrostatic energies alongside the Gibbs free energy of solvation database which are used to develop models using statistical and regression methodologies such as partial least squares (PLS), quadratic partial least squares (QPLS) and automatic learning of algebraic models for optimisation (ALAMO). We then carry out a systematic comparison of various activity coefficients, datadriven models, an equation of state, and a hybrid QM/activity coefficient model. Notable models include the Dortmund version of UNIFAC model (modUNIFAC (Do)), the statistical associating fluid theory (SAFT γ Mie), and the conductorlike [...]
Nur Redzuan Nur Jazlan, Claire Adjiman, Amparo Galindo
work_mogwa64tkbf5vovzxufciqff6m
Thu, 17 Nov 2022 00:00:00 GMT

The Quantum Perfect Fluid in 2D
https://scholar.archive.org/work/kth4thmi5nddhmn4k4u4tmbwzu
We consider the field theory that defines a perfect incompressible 2D fluid. One distinctive property of this system is that the quadratic action for fluctuations around the ground state features neither mass nor gradient term. Quantum mechanically this poses a technical puzzle, as it implies the Hilbert space of fluctuations is not a Fock space and perturbation theory is useless. As we show, the proper treatment must instead use that the configuration space is the area preserving Lie group SDiff. Quantum mechanics on Lie groups is basically a group theory problem, but a harder one in our case, since SDiff is infinite dimensional. Focusing on a fluid on the 2torus T^2, we could however exploit the well known result SDiff(T^2)∼ SU(N) for N→∞, reducing for finite N to a tractable case. SU(N) offers a UVregulation, but physical quantities can be robustly defined in the continuum limit N→∞. The main result of our study is the existence of ungapped localized excitations, the vortons, satisfying a dispersion ω∝ k^2 and carrying a vorticity dipole. The vortons are also characterized by very distinctive derivative interactions whose structure is fixed by symmetry. Departing from the original incompressible fluid, we constructed a class of field theories where the vortons appear, right from the start, as the quanta of either bosonic or fermionic local fields.
Aurélien Dersy, Andrei Khmelnitsky, Riccardo Rattazzi
work_kth4thmi5nddhmn4k4u4tmbwzu
Thu, 17 Nov 2022 00:00:00 GMT