Phase-field modelling of molecular dynamics

Molecular dynamics simulation has been widely used to investigate underlying mechanisms of many phenomena from the atomic scale. However, it is often difficult for conventional molecular dynamics to treat a longer time scale because they are based on Newton’s equation. Here, we propose a new molecular dynamics modelling based on a diffusive equation, that is, phase-field modelling of molecular dynamics. Our proposal successfully reproduces the dynamics of a single atom under an electric field, the repulsion of two atoms, and a molecular structure with chemical bonds. Moreover, we found that the time development by our modelling corresponds with the time-averaged one by conventional molecular dynamics. This phase-field modelling of molecules will be a powerful strategy to investigate longer time scale phenomena.