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 |
| Publication status | Published - 1982 |
| Externally published | Yes |
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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 journal › Article
}
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 -