EXTENDED SCALED PARTICLE THEORY FOR DILUTE-SOLUTIONS OF ARBITRARY SHAPED SOLUTES - AN APPLICATION TO SOLVATION FREE-ENERGIES OF HYDROCARBONS

被引：40

作者：

IRISA, M ^{[1
]}

NAGAYAMA, K ^{[1
]}

HIRATA, F ^{[1
]}

机构：

[1] KYOTO UNIV,FAC SCI,DEPT CHEM,SAKYO KU,KYOTO 606,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(93)89025-D

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 method based on the scaled particle theory is proposed for calculating the solvation free energy of a solute with an arbitrary shape in dilute solution. The new approach employs our extended version of the Richmond method which enables us to analytically calculate the excluded volume and the accessible surface area of a molecule. The theory is applied to estimate the solvation free energy for a series of hydrocarbons in water. The calculated results exhibit remarkable agreement with the corresponding experimental values which have been revised recently by Sharp and co-workers.

引用

页码：430 / 435

页数：6

共 4 条

[1] SOLVATION FREE-ENERGIES OF NONPOLAR AND POLAR SOLUTES REPRODUCED BY A COMBINATION OF EXTENDED SCALED PARTICLE THEORY AND THE POISSON-BOLTZMANN EQUATION
IRISA, M
TAKAHASHI, T
NAGAYAMA, K
HIRATA, F
[J]. MOLECULAR PHYSICS, 1995, 85 (06) : 1227 - 1238
[2] SCALED PARTICLE THEORY FOR NONELECTROLYTE SOLUTIONS OF DILUTE SOLID SOLUTES
PURKAYASTHA, A
WALKLEY, J
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1972, 76 (15): : 2138 - +
[3] COMPUTER-SIMULATION AND THEORY FOR FREE-ENERGIES IN DILUTE NEAR-CRITICAL SOLUTIONS
LI, TW
MUNOZ, F
CHIMOWITZ, EH
[J]. AICHE JOURNAL, 1993, 39 (12) : 1985 - 1994
[4] SOLVATION FREE-ENERGY OF PROTEIN REPRODUCED BY THE COMBINATION OF THE EXTENDED SCALED PARTICLE THEORY AND THE POISSON-BOLTZMANN EQUATION
IRISA, M
TAKAHASHI, T
HIRATA, F
YANAGIDA, T
[J]. JOURNAL OF MOLECULAR LIQUIDS, 1995, 65-6 : 381 - 384

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