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- Molecular simulation of the vapor-liquid coexistence of mercury
- Raabe, Gabriele; Sadus, Richard J.
- 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
- Journal of chemical physics, Vol. 119, no. 13 (Oct. 2003), pp. 6691-6697
- Publication year
- Molecular dynamics method; Digital simulation; Phase equilibrium; Mercury (metal); Liquid metals; Potential energy functions; ab initio calculations
- American Institute of Physics
- Publisher URL
- Copyright © 2003 American Institute of Physics. Reproduced in accordance with the copyright policy of the publisher.
- Full text
- Peer reviewed