Abstract: 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, 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. MetalWalls 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 (Merlet et al., 2012), nanoelectrowetting (Choudhuri et al., 2016) and water desalination devices (Simoncelli et al., 2018).
Abel Marin-Laflèche, Matthieu Haefele, Laura Scalfi, Alessandro Coretti, Thomas Dufils, Guillaume Jeanmairet, Stewart K. Reed, Alessandra Serva, Roxanne Berthin, Camille Bacon, Sara Bonella, Benjamin Rotenberg, Paul A. Madden, and Mathieu Salanne
Journal of Open Source Software, (2020) 5(53), 2373.
https://doi.org/10.21105/joss.02373