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On the relationship between two-body and three-body interactions from nonequilibrium molecular dynamics simulation

Marcelli, Gianluca, Todd, B. D., Sadus, Richard J. (2001) On the relationship between two-body and three-body interactions from nonequilibrium molecular dynamics simulation. The Journal of Chemical Physics, 115 (20). p. 9410. ISSN 1089-7690. (doi:10.1063/1.1413971) (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/10.1063/1.1413971

Abstract

Nonequilibrium molecular dynamics (NEMD) simulations are performed for argon at different strain rates using accurate two-body and three-body intermolecular potentials. The contributions of two- and three-body interactions to the configurational energy of argon at different strain rates are reported. The NEMD data indicate that there is the same simple relationship between two- and three-body interactions as reported previously Marcelli and Sadus, J. Chem. Phys. 112, 6382 (2000) from equilibrium Monte Carlo simulations. The relationship is largely independent of strain rate. NEMD calculations using this relationship for shear viscosity at different strain rates indicate good agreement with full two-body+three-body calculations. This means that the effect of three-body interactions on transport properties might be achieved in a conventional two-body NEMD simulation without incurring the computational penalty of three-body calculations.

Item Type: Article
DOI/Identification number: 10.1063/1.1413971
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 12:03 UTC
Last Modified: 29 May 2019 16:17 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/51540 (The current URI for this page, for reference purposes)
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