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Title

Molecular simulation of the vapor-liquid coexistence of mercury

Author(s)

Raabe, Gabriele;  Sadus, Richard J.

Abstract

The vapor–liquid coexistence properties of mercury are determined from molecular simulation using empirical intermolecular potentials, ab initio two-body potentials, and an effective multibody intermolecular potential. Comparison with experiment shows that pair-interactions alone are inadequate to account for the vapor–liquid coexistence properties of mercury. It is shown that very good agreement between theory and experiment can be obtained by combining an accurate two-body ab initio potential with the addition of an empirically determined multibody contribution. As a consequence of this multibody contribution, we can reliably predict mercury's phase coexistence properties and the heats of vaporization. The pair distribution function of mercury can also be predicted with reasonable accuracy.

Publication type

Journal article

Research centre

Swinburne University of Technology. School of Information Technology. Centre for Molecular Simulation

Source

Journal of chemical physics, Vol. 119, no. 13 (Oct. 2003), pp. 6691-6697

Publication year

2003

Keyword(s)

Molecular dynamics method;  Digital simulation;  Phase equilibrium;  Mercury (metal);  Liquid metals;  Potential energy functions;  ab initio calculations

Publisher

American Institute of Physics

ISSN

0021-9606

Publisher URL

http://dx.doi.org/10.1063/1.1605381

Copyright

Copyright © 2003 American Institute of Physics. Reproduced in accordance with the copyright policy of the publisher.

Full text

Peer reviewed