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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics

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Evaluation of bridge-function diagrams via mayer-sampling Monte Carlo simulation

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Title
Evaluation of bridge-function diagrams via mayer-sampling Monte Carlo simulation
Author
Kwak, Sang KyuKofke, DA
Keywords
Bridge-function diagrams; Clusters; Hard-sphere system; Molecular simulation
Issue Date
2005-03
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.122, no.10, pp.1 - 7
Abstract
We report coefficients of the h-bond expansion of the bridge function of the hard-sphere system up to order rho(4) (where rho is the density in units of the hard-sphere diameter), which in the highest-order term includes 88 cluster diagrams with bonds representing the total correlation function h(r). Calculations are performed using the recently introduced Mayer-sampling method for evaluation of cluster integrals, and an iterative scheme is applied in which the h(r) used in the cluster integrals is determined by solution of the Ornstein-Zernike equation with a closure given by the calculated clusters. Calculations are performed for reduced densities from 0.1 to 0.9 in increments of 0.1. Comparison with molecular simulation data shows that the convergence is very slow for the density expansion of the bridge function calculated this way.
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DOI
10.1063/1.1860559
ISSN
0021-9606
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ECHE_Journal Papers
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