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MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems

Abstract : 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).
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Submitted on : Thursday, October 22, 2020 - 4:24:30 PM
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Abel Marin-Laflèche, Matthieu Haefele, Laura Scalfi, Alessandro Coretti, Thomas Dufils, et al.. MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems. Journal of Open Source Software, Open Journals, 2020, 5 (53), pp.2373. ⟨10.21105/joss.02373⟩. ⟨hal-02975415⟩

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