A computer simulation for model fluid hydrogen chloride

Abstract

We report results of computer simulation studies of a model for fluid hydrogen chloride. The intermolecular potential consists of a central Lennard-Jones part, to which are added point dipoles, quadrupoles and also polarizability. The latter introduces effective many-body intermolecular interactions. The model parameters were obtained from dilute gas properties. The simulations were carried out using both molecular dynamics (equilibrium and nonequilibrium) and Monte-Carlo methods. Properties calculated include the dimer, liquid and solid structure, mean squared force and torque, self-diffusion coefficient, shear viscosity, dielectric constant, and thermodynamic properties. The simulation results have been compared with experimental data to demonstrate the adequacy of this comparatively simple model for a very wide range of both static and dynamic properties over a range of state conditions.