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

Molecular Simulation

Volumn 36, Issue 7-8, 2010, Pages 544-551

  Desgranges, C ^a   Kastl, E A ^a   Aleksandrov, T ^a   Delhommelle, J ^a  

^a UNIVERSITY OF NORTH DAKOTA   (United States)

Author keywords

branched alkanes; hybrid Monte Carlo; phase equilibria; Wang Landau sampling

Indexed keywords

BRANCHED ALKANES; COEXISTENCE CURVE; CONFIGURATIONAL BIAS; CRITICAL POINTS; GIBBS ENSEMBLE; HYBRID MONTE CARLO; ISOBARIC-ISOTHERMAL ENSEMBLE; ISOBUTANES; ISOPENTANE; LIQUID EQUILIBRIA; MOLECULAR ARCHITECTURE; MOLECULAR SIMULATIONS; OPTIMISATIONS; SIMULATION PARAMETERS; TIME STEP; WANG-LANDAU SAMPLING;

BUTANE; EQUATIONS OF STATE; HYDROCARBONS; LIQUIDS; MONTE CARLO METHODS; OPTIMIZATION;

PHASE EQUILIBRIA;

EID: 77955449994     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927021003762738     Document Type: Article

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