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

被引：41

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 22 条

[1] SOLVATION THERMODYNAMICS OF NONIONIC SOLUTES [J].