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 |
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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: | 16 Nov 2021 10:21 UTC |
Resource URI: | https://kar.kent.ac.uk/id/eprint/51535 (The current URI for this page, for reference purposes) |
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