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Title

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

Author(s)

Marcelli, Gianluca;  Todd, B. D.;  Sadus, Richard J.

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.

Publication type

Journal article

Research centre

Swinburne University of Technology. School of Information Technology

Source

Journal of Chemical Physics, Vol. 115, no. 20 (2001), pp. 9410-9413

Publication year

2001

Keyword(s)

Digital simulation;  Molecular dynamics method;  Potential energy functions;  Viscosity;  Argon

Publisher

American Institute of Physics

Format

text/xml

ISSN

0021-9606

Publisher URL

http://dx.doi.org/10.1063/1.1413971

Copyright

Copyright © 2001 American Institute of Physics. Reproduced in accordance with the copyright policy of the publisher.

Full text

Peer reviewed