title: Molecular Dynamics Simulation of Argon, Krypton, and Xenon Using Two-Body and Three-Body Intermolecular Potentials.
abstract: 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.
authors.affiliation: Department of Chemistry, Ferdowsi University, Mashhad 91779, Iran.
authors.forename: Elaheh K
authors.initials: EK
authors.lastname: Goharshadi
authors.affiliation: Department of Chemistry, Ferdowsi University, Mashhad 91779, Iran.
authors.forename: Mohsen
authors.initials: M
authors.lastname: Abbaspour