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

Vogt, Patrick S., Liapine, Rail, Kirchner, Barbara, Dyson, Anthony J., Huber, Hanspeter, Marcelli, Gianluca, Sadus, Richard J. (2001) Molecular simulation of the vapour - liquid phase coexistence of neon and argon using ab initio potentials. Physical Chemistry Chemical Physics, 3 (7). pp. 1297-1302. ISSN 1463-9076. (doi:10.1039/B008061F) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:51535)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL: http://www.dx.doi.org/10.1039/B008061F

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.

Item Type:	Article
DOI/Identification number:	10.1039/B008061F
Subjects:	Q Science > QC Physics > QC173.45 Condensed Matter
Divisions:	Divisions > Division of Computing, Engineering and Mathematical Sciences > School of Engineering and Digital Arts
Depositing User:	Gianluca Marcelli
Date Deposited:	09 Nov 2015 13:14 UTC
Last Modified:	05 Nov 2024 10:37 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/51535 (The current URI for this page, for reference purposes)

University of Kent Author Information

Marcelli, Gianluca.

Creator's ORCID:	https://orcid.org/0000-0002-7475-7327
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