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

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Title: A link between the two-body and three-body interaction energies of fluids from molecular simulation
Author(s): Marcelli, Gianluca; Sadus, Richard J.
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.
Publication type: Journal article
Research centre: Swinburne University of Technology. School of Information Technology
Research centre: Swinburne University of Technology. Centre for Molecular Simulation
Source: Journal of Chemical Physics, Vol. 112, no. 14 (Apr 2000), pp. 6382-6385
Publication year: 2000
Keyword(s): Argon; Potential energy functions; Molecular dynamics method; Phase equilibrium; Liquid-vapour transformations
Publisher: American Institute of Physics
ISSN: 0021-9606
Publisher URL: http://dx.doi.org/10.1063/1.481199
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