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) (KAR id:51573)
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://link.springer.com/chapter/10.1007%2F3-540-4... |
Abstract
Molecular simulation methods such as Monte Carlo simulation and both
equilibrium and nonequilibrium molecular dynamics are powerful computational
techniques that allow the exact calculation of molecular properties with minimal
approximations. The main approximations are the choice of intermolecular
potential and the number of particles involved in each interaction. Typically, only
pairwise interactions are counted using a simple effective intermolecular potential
such as the Lennard-Jones potential. The use of accurate two-body potentials and
calculations that explicitly include three or more body interactions are rare because
of the large increase in computational cost involved. Here, we report recent
progress in the use of both genuine two-body potentials and calculations involving
three-body interactions. We show that in some cases, the contribution of threebody
interactions can be accurately estimated from two-body interactions without
the increase in computational cost involved in explicitly accounting for three-body
interactions. As an example of the benefit of including three-body interactions, the
improvement in the prediction of vapour-liquid equilibria is examined.
Item Type: | Book section |
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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: | 11 Nov 2015 17:33 UTC |
Last Modified: | 16 Nov 2021 10:21 UTC |
Resource URI: | https://kar.kent.ac.uk/id/eprint/51573 (The current URI for this page, for reference purposes) |
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