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 journalArticle

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 languageEnglish
Pages (from-to)629-636
Number of pages8
JournalThe Journal of Chemical Physics
Volume76
Issue number1
Publication statusPublished - 1982
Externally publishedYes

Fingerprint

Phase stability
Free energy
free energy
Liquids
liquids
Chemical analysis
Monte Carlo method
Molecular dynamics
Monte Carlo methods
perturbation theory
sampling
molecular dynamics
Sampling

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Free energy of mixing, phase stability, and local composition in Lennard-Jones liquid mixtures. / Nakanishi, Koichiro; Okazaki, Susumu; Ikari, Kenji; Higuchi, Tetsuji; Tanaka, Hideki.

In: The Journal of Chemical Physics, Vol. 76, No. 1, 1982, p. 629-636.

Research output: Contribution to journalArticle

Nakanishi, Koichiro ; Okazaki, Susumu ; Ikari, Kenji ; Higuchi, Tetsuji ; Tanaka, Hideki. / Free energy of mixing, phase stability, and local composition in Lennard-Jones liquid mixtures. In: The Journal of Chemical Physics. 1982 ; Vol. 76, No. 1. pp. 629-636.
@article{4d84eeabf5e446de887031f458e1d53e,
title = "Free energy of mixing, phase stability, and local composition in Lennard-Jones liquid mixtures",
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.",
author = "Koichiro Nakanishi and Susumu Okazaki and Kenji Ikari and Tetsuji Higuchi and Hideki Tanaka",
year = "1982",
language = "English",
volume = "76",
pages = "629--636",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "1",

}

TY - JOUR

T1 - Free energy of mixing, phase stability, and local composition in Lennard-Jones liquid mixtures

AU - Nakanishi, Koichiro

AU - Okazaki, Susumu

AU - Ikari, Kenji

AU - Higuchi, Tetsuji

AU - Tanaka, Hideki

PY - 1982

Y1 - 1982

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=36749109330&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36749109330&partnerID=8YFLogxK

M3 - Article

VL - 76

SP - 629

EP - 636

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

ER -