Improvement in molecule exchange efficiency in gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move

Journal of Computational Chemistry

Volumn 29, Issue 15, 2008, Pages 2520-2530

  Shi, Wei ^a   Maginn, Edward J ^a  

^a University of Notre Dame   (United States)

Author keywords

Biased moves; Gibbs ensemble; Monte Carlo; Phase equilibria; Sulfur dioxide; Water

Indexed keywords

ASSOCIATING FLUIDS; BIAS POTENTIALS; BIASED MOVES; CFC MOLECULES; CONFIGURATIONAL BIASES; DENSE FLUIDS; FLEXIBLE WATER MODELS; GIBBS ENSEMBLE; GIBBS ENSEMBLE MONTE CARLO; GIBBS ENSEMBLES; LENNARD JONESES; LIQUID MOLECULES; MONTE CARLO; SELF-ADAPTING; STANDARD METHODS;

GIBBS FREE ENERGY; MOLECULES; PHASE EQUILIBRIA; SULFUR; SULFUR DIOXIDE; VAPORS; WATER VAPOR;

MONTE CARLO METHODS;

EID: 55349111855     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20977     Document Type: Article

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