MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems
| Autor: | Sara Bonella, Alessandra Serva, Stewart K. Reed, Alessandro Coretti, Benjamin Rotenberg, Abel Marin-Laflèche, Paul A. Madden, Matthieu Haefele, Thomas Dufils, Guillaume Jeanmairet, Laura Scalfi, Camille Bacon, Roxanne Berthin, Mathieu Salanne |
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| Přispěvatelé: | Maison de la Simulation (MDLS), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut National de Recherche en Informatique et en Automatique (Inria)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX (PHENIX), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Department of Mathematical Sciences [Torino] (DISMA), Politecnico di Torino = Polytechnic of Turin (Polito), Centre Européen de Calcul Atomique et Moléculaire (CECAM), École normale supérieure de Lyon (ENS de Lyon)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), School of Chemistry [Leeds], University of Leeds, Department of Materials, University of Oxford, École normale supérieure - Lyon (ENS Lyon)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), University of Oxford [Oxford] |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Supercapacitor
[PHYS]Physics [physics] Electrode material 010304 chemical physics 010405 organic chemistry business.industry Computer science 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Electrochemistry 01 natural sciences Engineering physics 7. Clean energy 6. Clean water 0104 chemical sciences Molecular dynamics Software 0103 physical sciences Fuel cells 0210 nano-technology business Water desalination |
| Zdroj: | Journal of Open Source Software Journal of Open Source Software, 2020, 5 (53), pp.2373. ⟨10.21105/joss.02373⟩ Journal of Open Source Software, Open Journals, 2020, 5 (53), pp.2373. ⟨10.21105/joss.02373⟩ |
| ISSN: | 2475-9066 |
| DOI: | 10.21105/joss.02373⟩ |
| Popis: | International audience; Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuelcells, supercapacitors, solar cells, etc. It is therefore at the core of many research programs allover the world. However, fundamental electrochemical investigations remain scarce. In par-ticular, electrochemistry is among the fields for which the gap between theory and experimentis the largest. From the computational point of view, there is no classical molecular dynamics(MD) software devoted to the simulation of electrochemical systems while other fields such asbiochemistry or material science have dedicated tools.MetalWalls, a MD code dedicated toelectrochemistry, fills this gap. Its main originality is the inclusion of a series of methods whichallow a constant electrical potential to be applied to the electrode materials. It also allowsthe simulation of bulk liquids or solids using the polarizable ion model and the aspherical ionmodel.MetalWallsis designed to be used on high-performance computers and it has alreadybeen employed in a number of scientific publications. It was for example used to study thecharging mechanism of supercapacitors (Merlet et al.,2012), nanoelectrowetting (Choudhuriet al.,2016) and water desalination devices (Simoncelli et al.,2018). |
| Databáze: | OpenAIRE |
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