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.
引用
收藏
页数:6
相关论文
共 11 条
[1]   THERMODYNAMIC AND STRUCTURAL-PROPERTIES OF MODEL SYSTEMS AT SOLID-FLUID COEXISTENCE .2. MELTING AND SUBLIMATION OF THE LENNARD-JONES SYSTEM [J].
AGRAWAL, R ;
KOFKE, DA .
MOLECULAR PHYSICS, 1995, 85 (01) :43-59
[2]   MELTING OF SODIUM CHLORIDE AT PRESSURES TO 65 KBAR [J].
AKELLA, J ;
VAIDYA, SN ;
KENNEDY, GC .
PHYSICAL REVIEW, 1969, 185 (03) :1135-&
[3]   Calculation of the melting point of NaCl by molecular simulation [J].
Anwar, J ;
Frenkel, D ;
Noro, MG .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (02) :728-735
[4]   Solid-liquid phase coexistence of the Lennard-Jones system through phase-switch Monte Carlo simulation [J].
Errington, JR .
JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (07) :3130-3141
[5]   The melting lines of model systems calculated from coexistence simulations [J].
Morris, JR ;
Song, XY .
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (21) :9352-9358
[6]   Density of states simulations of proteins [J].
Rathore, N ;
Knotts, TA ;
de Pablo, JJ .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (09) :4285-4290
[7]   Efficient, multiple-range random walk algorithm to calculate the density of states [J].
Wang, FG ;
Landau, DP .
PHYSICAL REVIEW LETTERS, 2001, 86 (10) :2050-2053
[8]   Freezing by Monte Carlo phase switch [J].
Wilding, NB ;
Bruce, AD .
PHYSICAL REVIEW LETTERS, 2000, 85 (24) :5138-5141
[9]   Fast calculation of the density of states of a fluid by Monte Carlo simulations [J].
Yan, QL ;
de Pablo, JJ .
PHYSICAL REVIEW LETTERS, 2003, 90 (03) :4
[10]   Density-of-states Monte Carlo method for simulation of fluids [J].
Yan, QL ;
Faller, R ;
de Pablo, JJ .
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (20) :8745-8749