Journal of Chemical Theory and Computation, ( ISI ), Year (2006-3)

Title : Molecular dynamics simulation of argon, krypton, and xenon using two-body and three-body intermolecu ( Molecular dynamics simulation of argon, krypton, and xenon using two-body and three-body intermolecu )

Authors: Elaheh Kafshdare Goharshadi , Mohsen Abbaspour ,

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We have performed the mol. dynamics simulation to obtain energy and pressure of argon, krypton, and xenon at different temps. 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 expt., esp. for argon. A comparison of our simulated results with HMSA and ODS integral equations and a mol. simulation have been also included.

Keywords

, Molecular dymaics simulation; Thermodynamic properties; Argon; Krypton; Xenon; Three, body
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@article{paperid:202531,
author = {Kafshdare Goharshadi, Elaheh and Abbaspour, Mohsen},
title = {Molecular dynamics simulation of argon, krypton, and xenon using two-body and three-body intermolecu},
journal = {Journal of Chemical Theory and Computation},
year = {2006},
month = {March},
issn = {1549-9618},
keywords = {Molecular dymaics simulation; Thermodynamic properties; Argon; Krypton; Xenon; Three-body interactions;},
}

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%0 Journal Article
%T Molecular dynamics simulation of argon, krypton, and xenon using two-body and three-body intermolecu
%A Kafshdare Goharshadi, Elaheh
%A Abbaspour, Mohsen
%J Journal of Chemical Theory and Computation
%@ 1549-9618
%D 2006

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