Bulletin of the Korean Chemical Society

  • 제21권7호
  • /
  • Pages.697-700
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  • 2000
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Evaluation of the Excess Free Energy for Two-Center-Lennard-Jones Liquids Using the Vent Effective Acceptance Ratio

  • 발행 : 20000700
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초록

A method of calculating the excess Helmholtz free energy from the average of the bent effective acceptance ratio for two-center-Lennard-Jones liquids has been presented. The bent effective acceptance ratio has been newly composed from the acceptan ce ratio for the potential energy difference between a configuration in the Metropolis Monte Carlo procedure and random virtual configuration generated by the separate parallel Monte Carlo procedure and the Boltzmann factor for half the potential energy difference. The excess Helmholtz free energy was calculated directly from the average of the bent effective acceptance ratio through a single Metropolis Monte Carlo run. Because the separate parallel Monte Carlo procedure was used, this method can be applied to molecular dynamics simulations. For two-center-Lennard-Jones liquids, the average of the bent effective acceptance ratio gave better results than use of the modified effective acceptance ratio in the previous work.

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참고문헌

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피인용 문헌

  1. Direct Calculation of the Free Energy Using Reduced Boltzmann Factors: Application to Lennard-Jones Fluids and Square-Well Fluids vol.24, pp.9, 2003, https://doi.org/10.5012/bkcs.2003.24.9.1351
  2. Molecular simulation of volume of mixing, Helmholtz free energy of mixing and entropy of mixing in bulk fluid mixtures vol.44, pp.16, 2000, https://doi.org/10.1080/08927022.2018.1498976