Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. I. Thermodynamic properties in the bulk and at the liquid-vapor phase boundary

被引：47

作者：

Desgranges, Caroline ^{[1
]}

Delhommelle, Jerome ^{[1
]}

机构：

[1] Univ N Dakota, Dept Chem, Grand Forks, ND 58202 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 18期

基金：

美国国家科学基金会;

关键词：

MONTE-CARLO-SIMULATION; DENSITY-OF-STATES; ART; NO; 164103; GIBBS ENSEMBLE; COEXISTENCE PROPERTIES; FREE-ENERGY; EQUILIBRIA; DYNAMICS; OPTIMIZATION; ALGORITHM;

D O I：

10.1063/1.4712023

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：

The Wang-Landau sampling is a powerful method that allows for a direct determination of the density of states. However, applications to the calculation of the thermodynamic properties of realistic fluids have been limited so far. By combining the Wang-Landau method with expanded grand-canonical simulations, we obtain a high-accuracy estimate for the grand-canonical partition function for atomic and molecular fluids. Then, using the formalism of statistical thermodynamics, we are able to calculate the thermodynamic properties of these systems, for a wide range of conditions spanning the single-phase regions as well as the vapor-liquid phase boundary. Excellent agreement with prior simulation work and with the available experimental data is obtained for argon and CO2, thereby establishing the accuracy of the method for the calculation of thermodynamic properties such as free energies and entropies. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4712023]

引用

页数：13

共 44 条

[1] A general framework for non-Boltzmann Monte Carlo sampling [J].

Abreu, CRA ;

Escobedo, FA .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (05)

[2] Vapor-liquid equilibria of copper using hybrid Monte Carlo Wang-Landau simulations [J].

Aleksandrov, T. ;

Desgranges, C. ;

Delhommelle, J. .

FLUID PHASE EQUILIBRIA, 2010, 287 (02) :79-83

[3]

[Anonymous], 1996, HDB PHYS PROPERTIES

[4] MULTICANONICAL ENSEMBLE - A NEW APPROACH TO SIMULATE 1ST-ORDER PHASE-TRANSITIONS [J].

BERG, BA ;

NEUHAUS, T .

PHYSICAL REVIEW LETTERS, 1992, 68 (01) :9-12

[5] MONTE-CARLO CALCULATION OF THE SURFACE-TENSION FOR TWO-DIMENSIONAL AND 3-DIMENSIONAL LATTICE-GAS MODELS [J].

BINDER, K .

PHYSICAL REVIEW A, 1982, 25 (03) :1699-1709

[6] Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures [J].

Delhommelle, J ;

Boutin, A ;

Tavitian, B ;

Mackie, AD ;

Fuchs, AH .

MOLECULAR PHYSICS, 1999, 96 (10) :1517-1524

[7]

DEPABLO JJ, 2002, J CHEM PHYS, V116, P8649

[8] Optimisation of multiple time-step hybrid Monte Carlo Wang-Landau simulations in the isobaric-isothermal ensemble for the determination of phase equilibria [J].

Desgranges, C. ;

Kastl, E. A. ;

Aleksandrov, T. ;

Delhommelle, J. .

MOLECULAR SIMULATION, 2010, 36 (7-8) :544-551

[9] Phase equilibria of polyaromatic hydrocarbons by hybrid Monte Carlo Wang-Landau simulations [J].

Desgranges, C. ;

Hicks, J. M. ;

Magness, A. ;

Delhommelle, J. .

MOLECULAR PHYSICS, 2010, 108 (02) :151-158

[10] Phase equilibria of molecular fluids via hybrid Monte Carlo Wang-Landau simulations: Applications to benzene and n-alkanes [J].

Desgranges, Caroline ;

Delhommelle, Jerome .

JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (24)

← 1 2 3 4 5 →