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Evaluation of the Excess Free Energy for Two-Center-Lennard-Jones Liquids Using the Vent Effective Acceptance Ratio
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  • Evaluation of the Excess Free Energy for Two-Center-Lennard-Jones Liquids Using the Vent Effective Acceptance Ratio
  • Evaluation of the Excess Free Energy for Two-Center-Lennard-Jones Liquids Using the Vent Effective Acceptance Ratio
저자명
홍성도,Hong. Seong Do
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2000년|21권 7호|pp.697-700 (4 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

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.