Free energy of mixing, phase stability, and local composition in Lennard-Jones liquid mixtures

Koichiro Nakanishi; Susumu Okazaki; Kenji Ikari; Tetsuji Higuchi; Hideki Tanaka

doi:10.1063/1.442715

Free energy of mixing, phase stability, and local composition in Lennard-Jones liquid mixtures

Koichiro Nakanishi, Susumu Okazaki, Kenji Ikari, Tetsuji Higuchi, Hideki Tanaka

Research output: Contribution to journal › Article › peer-review

90 Citations (Scopus)

Abstract

By the use of umbrella-sampling technique in the Monte Carlo method proposed by Torrie and Valleau, reliable data have been established for the Helmoholtz free energy of mixing in some selected models of Lennard-Jones liquid mixtures. The variational method in perturbation theory is found to account for these Monte Carlo data. Validity of some representative semiempirical theories is discussed and it is found that none of them can reproduce the present Monte Carlo results reasonably well. Finally the phase stability of the present models is discussed in terms of both the free energy of mixing and local composition values recently obtained from our molecular dynamics calculations.

Original language	English
Pages (from-to)	629-636
Number of pages	8
Journal	The Journal of Chemical Physics
Volume	76
Issue number	1
DOIs	https://doi.org/10.1063/1.442715
Publication status	Published - Jan 1 1982
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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AU - Tanaka, Hideki

PY - 1982/1/1

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AB - By the use of umbrella-sampling technique in the Monte Carlo method proposed by Torrie and Valleau, reliable data have been established for the Helmoholtz free energy of mixing in some selected models of Lennard-Jones liquid mixtures. The variational method in perturbation theory is found to account for these Monte Carlo data. Validity of some representative semiempirical theories is discussed and it is found that none of them can reproduce the present Monte Carlo results reasonably well. Finally the phase stability of the present models is discussed in terms of both the free energy of mixing and local composition values recently obtained from our molecular dynamics calculations.

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Free energy of mixing, phase stability, and local composition in Lennard-Jones liquid mixtures

Abstract

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