Molecular dynamics simulation of vapour-liquid nucleation of water with constant energy

Abstract

The paper describes molecular dynamics study of nucleation of water in NVE ensemble. The numerical simulation was performed with the DL-POLY. The metastable steam consisting of 10976 water molecules with TIP4P/2005 potential was driven on the desired energy level by a simulation at constant temperature, and then the nucleation at constant energy was studied for several tens of nanoseconds, which was sufficient for clusters to evolve at hundred molecules size. The results were compared with the previously published results and the classical nucleation theory predictions.