A Molecular Dynamics Simulation Study of Liquid Carbon Tetrachloride

Abstract

Abstract We present an all-atom force field model for liquid carbon tetrachloride for use in molecular dynamics simulations. The model is rigid with tetrahedral symmetry and the molecular interactions are represented in terms of site-site Lennard-Jones potential energy functions. With the molecular dynamics method we are able to accurately predict physical quantities of CCl4 including shear viscosity, the excess Helmholtz energy and the surface tension. Key Words: Carbon tetrachloridemolecular dynamicsviscositysurface tension