MetalWalls Sci-lighted (8/11/2022)Ashley Piccone wrote a short article in Scilight on the latest developments made in MetalWalls, in link with our recent article published in the Journal of Chemical Physics :
Alessandro Coretti, Camille Bacon, Roxanne Berthin, Alessandra Serva, Laura Scalfi, Iurii Chubak, Kateryna Goloviznina, Matthieu Haefele, Abel Marin-Laflèche, Benjamin Rotenberg, Sara Bonella and Mathieu Salanne. MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes DOI:10.1063/5.0101777
She received this award for her PhD work dedicated to the influence of the metallic character of solid surfaces on the properties of confined and interfacial fluids.
On this occasion, Sorbonne University issued a portrait of Laura on its ampere.
MetalWalls is awarded the special prize Joseph Fourier 2021 by Atos and GENCI (8/7/2021)The Atos – Joseph Fourier Prize aims at rewarding the work of researchers, academics and industrial scientists in three strategic areas: Advanced Computing (HPC, Quantum, Edge) & Artificial Intelligence, with a focus on Decarbonation.
MetalWalls was selected in the advanced computing category, for its contribution to the simulation of energy storage systems.
Our manuscript on the development of a new model for electrochemical systems was published in the Journal of Chemical Physics :
L. Scalfi, T. Dufils, K.G. Reeves, B. Rotenberg and M. Salanne. A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations. J. Chem. Phys. DOI:10.1063/5.0028232
See also the Scilight feature by Mara Johnson-Groh
Our work in collaboration with Collège de France and CEMHTI Orléans was just published in Nature Catalysis :
N. Dubouis, A. Serva, R. Berthin, G. Jeanmairet, B. Porcheron, E. Salager, M. Salanne and A. Grimaud. Tuning water reduction through controlled nanoconfinement within an organic liquid matrix. Nature Catalysis, DOI:10.1038/s41929-020-0482-5
See also a blog post by Nicolas Dubouis and the press release from CNRS (in French).
The Institut Universitaire de France (IUF), is a service of the French Ministry of Higher Education that distinguishes each year a small number of university professors for their research excellence, as evidenced by their international recognition.
MetalWalls software (29/05/2020)15 years after the first version of the code developed by Paul Madden and Stewart Reed, and after 6 years of development at the Maison de la Simulation and PHENIX laboratories, the MetalWalls software has finally been released!
MetalWalls is a molecular dynamics code dedicated to the modelling of electrochemical systems. Its main originality is the inclusion of a series of methods allowing to apply a constant potential within the electrode materials.
The code is available on GitLab. Details of the implemented force fields, thermodynamic ensembles and models, a description of the installation process and of input and output files, and guidelines for developers are provided in the Wiki section of the GitLab project.
A short manuscript describing the main originalities of MetalWalls is available :
A. Marin-Laflèche, M. Haefele, L. Scalfi, A. Coretti, T. Dufils, G. Jeanmairet, S. Reed, A. Serva, R. Berthin, C. Bacon, S. Bonella, B. Rotenberg, P.A. Madden, and M. Salanne. MetalWalls: A Classical Molecular Dynamics Software Dedicated to the Simulation of Electrochemical Systems. J. Open Source Softw., DOI:10.21105/joss.02373