期刊
FLUID PHASE EQUILIBRIA
卷 182, 期 1-2, 页码 65-73出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0378-3812(01)00381-8
关键词
molecular simulations; equations of state; water
There is a practical need in modeling both ambient and high-temperature water near and above the critical point with a single transferable intermolecular potential. Thermodynamic properties for two water potentials, the simple point charge (SPC/E) and the polarizable point charge (PPC) models, are examined with the aid of molecular dynamics simulations. Analytical equations of state, liquid-vapor coexistence properties and critical point parameters are given. The effect of applying an external electric field to the system on the coexistence properties is investigated. A shift of the critical point of water to higher temperature and pressure is observed, a result similar to that of the introduction of an electrolyte to water. (C) 2001 Elsevier Science B.V. All rights reserved.
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