Real-space investigation of a transverse wave in a liquid system generated by a molecular-dynamics simulation

Abstract

We have invented a simple intuitive method for describing the existence of microscopic transverse wave in a liquid system produced by molecular-dynamics simulations. The method is based on an idea of using a velocity field which is determined by the velocity of atoms in liquids. One of the significant advantages of our method over a conventional method is that the waves are investigated in real space rather than in wavenumber space. This will help to visualize microscopic waves by computer graphics. We have applied the method to liquid tin at three thermodynamic states generated by ab initio molecular-dynamics simulations and found that it can distinguish whether the liquids have transverse waves or not in the same way as the conventional method. We have also shown that the velocity autocorrelation function consists of the transverse and longitudinal parts.