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Beyond traditional effective intermolecular potentials and pairwise interactions in molecular simulation

Marcelli, Gianluca and Todd, Billy D and Sadus, Richard J (2002) Beyond traditional effective intermolecular potentials and pairwise interactions in molecular simulation. In: Sloot, Peter M. A. and Hoekstra, Alfons G., eds. Computational Science - ICCS 2002. Springer, pp. 932-941. ISBN 978-3-540-43594-5. (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)

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. (Contact us about this Publication)
Official URL
http://link.springer.com/chapter/10.1007%2F3-540-4...

Abstract

Molecular simulation methods such as Monte Carlo simulation and both

techniques that allow the exact calculation of molecular properties with minimal

potential and the number of particles involved in each interaction. Typically, only

such as the Lennard-Jones potential. The use of accurate two-body potentials and

of the large increase in computational cost involved. Here, we report recent

three-body interactions. We show that in some cases, the contribution of threebody

the increase in computational cost involved in explicitly accounting for three-body

improvement in the prediction of vapour-liquid equilibria is examined.

Item Type: Book section
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
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: 11 Nov 2015 17:33 UTC
Last Modified: 27 Jan 2020 04:07 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/51573 (The current URI for this page, for reference purposes)
Marcelli, Gianluca: https://orcid.org/0000-0002-7475-7327
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