Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials

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250600 Theoretical and Computational Chemistry | Sadus, Richard J.

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Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials

Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/5014

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Title: Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials
Author(s): Vogt, Patrick S.; Liapine, Rail; Kirchner, Barbara; Dyson, Anthony J.; Huber, Hanspeter; Marcelli, Gianluca; Sadus, Richard J.
Abstract: Gibbs ensemble simulations using ab initio intermolecular potentials are reported for the vapour–liquid phase coexistence of neon and argon. For neon two different quantum chemical ab initio potentials of well-known quality are used to investigate the effect of the quality of pair interactions. In addition calculations are also reported for neon using a potential that includes three-body interactions. For argon, simulations are compared with results obtained from NPH-ensemble molecular dynamics simulations. It is found that the results of a perfect pair potential must occur outside the experimental temperature–density phase envelope. Therefore, if a perfect pair potential is used, many-body interactions and quantum effects must be considered to obtain good agreement with experiment.
Publication type: Journal article
Research centre: Swinburne University of Technology. Centre for Molecular Simulation
Research centre: Swinburne University of Technology. School of Information Technology
Source: Physical Chemistry Chemical Physics, Vol. 3 (2001), pp. 1297-1302
Publication year: 2001
Publisher: Cambridge University Press
ISSN: 1463-9076
Publisher URL: http://dx.doi.org/10.1039/b008061f
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