Molecaulr dyanmics simluation of PVT property

Abstract

Molecular dynamics simulation can be used to compute physico-chemical quantities of practical interest. In this study, PVT data were obtained using molecular dynamics simulation. Simulation results were compared with experimental data and those obtained from a few selected equations of state (EOSs) which is generally used. The simulation results were accurate for a wide range of temperatures and pressures as compared with those of EOSs. Most experimental measurements of PVT property are limited to a relatively narrow range of temperature and pressure and the reliability of an equation of state varies according to the form selected and comprehensiveness of experimental database. From these points of view, molecular dynamics simulation is one of the best methods to supplement experimental measurements. The simulation results of several molecules gave good agreement with experimental measurements.