Absolute free energies and equilibrium ensembles of dense fluids computed from a nondynamic growth method

We demonstrate a nondynamical Monte Carlo method to compute free energies and generate equilibrium ensembles of dense fluids. In this method, based on step-by-step polymer growth algorithms, an ensemble of n + 1 particles is obtained from an ensemble of n particles by generating configurations of th...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-12, Vol.131 (21), p.214110-214110-10
Main Authors: Bhatt, Divesh, Zuckerman, Daniel M.
Format: Article
Language:English
Subjects:
Computer Simulation
Models, Chemical
Monte Carlo Method
Polymers - chemistry
Solubility
Theoretical Methods and Algorithms
Thermodynamics
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Summary:We demonstrate a nondynamical Monte Carlo method to compute free energies and generate equilibrium ensembles of dense fluids. In this method, based on step-by-step polymer growth algorithms, an ensemble of n + 1 particles is obtained from an ensemble of n particles by generating configurations of the n + 1st particle. A statistically rigorous resampling scheme is utilized to remove configurations with low weights and to avoid a combinatorial explosion; the free energy is obtained from the sum of the weights. In addition to the free energy, the method generates an equilibrium ensemble of the full system. We consider two different system sizes for a Lennard-Jones fluid and compare the results with conventional Monte Carlo methods.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3269674