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A link between the two-body and three-body interaction energies of fluids from molecular simulation

Marcelli, Gianluca, Sadus, Richard J (2000) A link between the two-body and three-body interaction energies of fluids from molecular simulation. The Journal of Chemical Physics, 112 (14). pp. 6382-6385. ISSN 1089-7690. (doi:10.1063/1.481199) (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://dx.doi.org/10.1063/1.481199

Abstract

Molecular simulation data are reported that indicate that there is a simple empirical relationship between two-body and three-body interaction energies. The significance of this relationship is that three-body interactions can be estimated accurately from two-body interactions without incurring the computational penalty of three-body calculations. The relationship is tested by performing Gibbs ensemble simulations for the vapor–liquid equilibria of argon. The results are in good agreement with calculations that explicitly evaluate all three-body interactions.

Item Type: Article
DOI/Identification number: 10.1063/1.481199
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 12:11 UTC
Last Modified: 29 May 2019 16:18 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/51561 (The current URI for this page, for reference purposes)
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