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Molecular simulation of the phase behavior of noble gases using accurate two-body and three-body intermolecular potentials

Marcelli, Gianluca, Sadus, Richard J. (1999) Molecular simulation of the phase behavior of noble gases using accurate two-body and three-body intermolecular potentials. The Journal of Chemical Physics, 111 (4). p. 1533. ISSN 1089-7690. (doi:10.1063/1.479412)

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http://dx.doi.org/10.1063/1.479412

Abstract

Gibbs ensemble Monte Carlo simulations are reported for the vapor- liquid phase coexistence of argon, krypton, and xenon. The calculations employ accurate two-body potentials in addition to contributions from three-body dispersion interactions resulting from third-order triple-dipole, dipole-dipole-quadrupole, dipole- quadrupole-quadrupole, quadrupole-quadrupole-quadrupole, and fourth- order triple- dipole terms. It is shown that vapor-liquid equilibria are affected substantially by three-body interactions. The addition of three-body interactions results in good overall agreement of theory with experimental data. In particular, the subcritical liquid- phase densities are predicted accurately. (C) 1999 American Institute of Physics. S0021- 9606(99)50728-9.

Item Type: Article
DOI/Identification number: 10.1063/1.479412
Additional information: The following article appeared in The Journal of Chemical Physics and may be found at http://dx.doi.org/10.1063/1.479412
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science
Q Science > QC Physics
Divisions: Faculties > Sciences > School of Engineering and Digital Arts
Faculties > Sciences > School of Engineering and Digital Arts > Instrumentation, Control and Embedded Systems
Depositing User: Gianluca Marcelli
Date Deposited: 09 Nov 2015 13:53 UTC
Last Modified: 29 May 2019 16:17 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/51532 (The current URI for this page, for reference purposes)
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