Abstract
Since its introduction by Berni Alder in 1957, molecular dynamics has become a key method for visualizing, interpreting and even predicting physico-chemical phenomena. The principle is simple : simulate the trajectories of a set of atoms over time by numerically integrating Newton's first law. The calculations provide structural and energy quantities of the system, which are directly comparable with experiments. For a long time, however, these simulations were limited to the study of pure phases, mainly due to restrictions on computational resources and a lack of physical models for complex systems. Over the past ten years, advances in both fields have enabled us to simulate liquid phases in contact with solid electrodes. In particular, we have developed models that take into account the polarization of a metal by the charges of the liquid, and we have developed simulation software that enables hundreds of computing cores on high-performance supercomputers to be used in parallel. Electrode/electrolyte interfaces play a key role in many electrochemical devices, from Li-ion batteries to electrolyzers and supercapacitors. Molecular dynamics provides the adsorption mechanisms of molecules, whether solvent or charged ionic species, which are essential for understanding their electrochemical reactivity or the amount of charge accumulated on the electrode surface. During this seminar, I presented the latest advances in this field, as well as the prospects for the coming years.
