Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulations

被引:47
作者
Mastny, EA [1 ]
de Pablo, JJ [1 ]
机构
[1] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA
基金
美国国家科学基金会;
关键词
D O I
10.1063/1.1874792
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A density-of-states Monte Carlo method is proposed for simulations of solid-liquid phase equilibria. A modified Wang-Landau density-of-states sampling approach is used to perform a random walk in regions of potential energy and volume relevant to solid-liquid equilibrium. The method provides a direct estimate of the relative density of states [Omega(U,V)] and thus the relative free energy within these regions, which is subsequently used to determine portions of the melting curve over wide ranges of pressure and temperature. The validity and usefulness of the method are demonstrated by performing crystallization simulations for the Lennard-Jones fluid and for NaCl.
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页数:6
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