CHEMICAL-POTENTIALS FROM INTEGRAL-EQUATIONS USING SCALED PARTICLE THEORY .1. THEORY

被引：15

作者：

PFUND, DM ^{[1
]}

LEE, LL ^{[1
]}

COCHRAN, HD ^{[1
]}

机构：

[1] OAK RIDGE NATL LAB,DIV CHEM TECHNOL,OAK RIDGE,TN 37831

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 04期

关键词：

D O I：

10.1063/1.459781

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new method is presented for calculating chemical potentials using integral equation theories. The method uses a multistep charging process which allows attractive and repulsive contributions to the chemical potential to be determined separately. The hybrid mean spherical approximation is used to provide needed correlations about the test particle. A novel application of particle scaling is used to determine the repulsive, or cavity formation contribution to the chemical potential. A formal definition is given for the effective hard core diameter of a softly repulsive solute molecule. A simple Kirkwood charging process is used to determine the attractive, or solvent-solute binding contribution to the chemical potential. The use of an integral equation theory for estimating the test particle correlation functions allows chemical potentials and solvent-solute bindings to be determined in nonideal mixtures at supercritical conditions.

引用

页码：3107 / 3113

页数：7

共 31 条

[1]

BENNAIM A, 1987, SOLVATION THERMODYNA

[2] ON THE CRITICAL-BEHAVIOR OF THE PERCUS-YEVICK EQUATION FOR NONTRUNCATED POTENTIALS [J].

BREY, JJ ;

SANTOS, A .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (09) :4312-4316

[3]

COCHRAN HD, 1988, OCT P INT S SUP FLUI, P245

[4] SOLUTION OF THE ORNSTEIN-ZERNIKE EQUATION IN THE VICINITY OF THE CRITICAL-POINT OF A SIMPLE FLUID [J].

CUMMINGS, PT ;

MONSON, PA .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (09) :4303-4311

[5]

ELEY DD, 1938, T FARADAY SOC, V35, P1281

[6] CRITICAL SCATTERING AND INTEGRAL-EQUATIONS FOR FLUIDS [J].

FISHER, ME ;

FISHMAN, S .

PHYSICAL REVIEW LETTERS, 1981, 47 (06) :421-423

[7] ABSENCE OF POWER-LAW BEHAVIOR OF THE HYPERNETTED CHAIN EQUATION [J].

FOILES, SM ;

ASHCROFT, NW .

PHYSICAL REVIEW A, 1981, 24 (01) :424-428

[8] ON THE USE OF COMPUTER-SIMULATION TO DETERMINE THE EXCESS FREE-ENERGY IN FLUID MIXTURES [J].

HAILE, JM .

FLUID PHASE EQUILIBRIA, 1986, 26 (02) :103-127

[9] ON THE APPLICATION OF WIDOM'S TEST PARTICLE METHOD TO HOMOGENEOUS AND INHOMOGENEOUS FLUIDS [J].

Heinbuch, Uwe ;

Fischer, Johann .

MOLECULAR SIMULATION, 1987, 1 (1-2) :109-120

[10] CRITICAL-POINT IN PERCUS-YEVICK THEORY [J].

HENDERSON, D ;

MURPHY, RD .

PHYSICAL REVIEW A-GENERAL PHYSICS, 1972, 6 (03) :1224-+

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