Molecular Dynamics Simulation of Argon,Krypton,and Xenon Using Two-Body and Three-Body Intermolecular Potentials

摘要

We have performed the molecular dynamics simulation to obtain energy and pressure of argon,krypton,and xenon at different temperatures using a HFD-like potential which has been obtained with an inversion of viscosity data at zero pressure.The contribution of three-body dispersion resulting from third-order triple-dipole interactions has been computed using an accurate simple relation between two-body and three-body interactions developed by Marcelli and Sadus.Our results indicate that this simple three-body potential which was originally used in conjunction with the BFW potential is also valid when used with the HFD-like potential.This appears to support the conjecture that the relationship is independent of the two-body potential.The energy and pressure obtained are in good overall agreement with the experiment,especially for argon.A comparison of our simulated results with HMSA and ODS integral equations and a molecular simulation have been also included.