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MetalWalls: A Classical Molecular Dynamics Software Dedicated to the Simulation of Electrochemical Systems

preprint
submitted on 29.05.2020, 16:32 and posted on 02.06.2020, 12:46 by Abel Marin-Laflèche, Matthieu Haefele, Laura Scalfi, Alessandro Coretti, Thomas Dufils, Guillaume Jeanmairet, Stewart Reed, Alessandra Serva, Roxanne Berthin, Camille Bacon, Sara Bonella, Benjamin Rotenberg, Paul Anthony Madden, Mathieu Salanne
Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuel cells, supercapacitors, solar cells, etc. It is therefore at the core of many research programs all over the world. However, fundamental electrochemical investigations remain scarce. In particular, electrochemistry is among the fields for which the gap between theory and experiment is 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 as biochemistry or material science have dedicated tools. "MetalWalls" (MW), a MD code dedicated to electrochemistry, fills this gap. Its main originality is the inclusion of a series of methods which allow a constant electrical potential to be applied to the electrode materials. It also allows the simulation of bulk liquids or solids using the polarizable ion model and the aspherical ion model. MW is designed to be used on high-performance computers and it has already been employed in a number of scientific publications. It was for example used to study the charging mechanism of supercapacitors, nanoelectrowetting and water desalination devices.

Funding

Accounting for Metallicity, Polarization of the Electrolyte, and Redox reactions in computational Electrochemistry

European Research Council

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Energy oriented Centre of Excellence for computer applications

European Commission

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ANR-10-LABX-0076

Energy Oriented Center of Excellence : toward exascale for energy

European Commission

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History

Email Address of Submitting Author

mathieu.salanne@sorbonne-universite.fr

Institution

Sorbonne Université

Country

France

ORCID For Submitting Author

0000-0002-1753-491X

Declaration of Conflict of Interest

No conflict of interest

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