Static and Dynamic Properties of SPC/E Water Model

Abstract

Abstract In this work, we have studied static and dynamic properties of bulk water using SPC/E water model. We have considered 1500 water molecules confined to a three dimensional box. LAMMPS software has been used to perform molecular dynamic simulation under canonical ensemble. The partial radial distribution functions, diffusion coefficients, velocity autocorrelation functions, and mean square displacements have been calculated at 300K for different densities ranging from 900 kg/m3 to 1000 kg/m3. The principle peak heights of the partial radial distribution functions are found to decrease with increase in high density regime showing abnormal behaviour in this density regime.