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Three-body interactions and solid-liquid phase equilibria: Application of a molecular dynamics algorithm

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posted on 2024-07-09, 22:32 authored by Liping Wang, Richard SadusRichard Sadus
The effect of three-body interactions on the solid-liquid phase boundaries of argon, krypton, and xenon is investigated via a novel technique that combines both nonequilibrium and equilibrium molecular dynamics. The simulations involve the evaluation of two- and three-body forces using accurate two-body and three-body intermolecular potentials. The effect of three-body interactions is to substantially increase the coexistence pressure and to lower the densities of liquid and solid phases. Comparison with experiment indicates that three-body interactions are required to accurately determine the total pressure. In contrast to vapor-liquid phase equilibria, the relative contribution of three-body interactions to the freezing pressure exceeds the contribution of two-body interactions at all temperatures.

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ISSN

1539-3755

Journal title

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volume

74

Issue

3

Article number

article no. 031203

Pagination

031203-

Publisher

American Physical Society

Copyright statement

Copyright © 2006.

Language

eng

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