Thermodynamic properties and structure of supercritical Stockmayer/Lennard-Jones fluid mixtures

被引:3
|
作者
Ohji, H
Morimoto, S
Fujihara, I
Murakami, S
机构
[1] OSAKA SANGYO UNIV,FAC GEN EDUC,DAITO,OSAKA 574,JAPAN
[2] OSAKA CITY UNIV,FAC SCI,OSAKA 558,JAPAN
关键词
molecular simulation; excess potential energy; Helmholtz energy; Stockmayer; Lennard-Jones; cluster; supercritical;
D O I
10.1016/S0378-3812(97)00036-8
中图分类号
O414.1 [热力学];
学科分类号
摘要
Monte Carlo simulation has been used to obtain excess potential energies, Helmholtz energies of mixing, local concentration ratios and cluster size distribution of Stockmayer/Lennard-Jones (ST/LJ) fluid mixtures as a simple model of polar-nonpolar fluid mixtures at three state points including the supercritical state. The results of the calculations for the Helmholtz energy of mixing show that the ST(mu*(2) = 4)/LJ mixture will become immiscible in the region about x(ST) = 0.333 at T* = 1.15, rho* = 0.822. Also, the asymmetric behaviors of U-E* with respect to the ST composition are explained in terms of the 'difficulties in breaking ST clusters' and 'orientational frustration relaxation'. (C) 1997 Elsevier Science B.V.
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页码:47 / 60
页数:14
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