THEORETICAL DETERMINATION OF THE GIBBS ENERGY OF SOLUTION AND TRANSFER BETWEEN IMMISCIBLE SOLVENTS, WITH COMMENTS ON THE DYNAMICS OF PHASE-TRANSFER

被引：40

作者：

BONACCORSI, R ^{[1
]}

FLORIS, F ^{[1
]}

PALLA, P ^{[1
]}

TOMASI, J ^{[1
]}

机构：

[1] DIPARTIMENTO CHIM & CHIM IND,I-56126 PISA,ITALY

来源：

THERMOCHIMICA ACTA | 1990年 / 162卷 / 01期

关键词：

D O I：

10.1016/0040-6031(90)80343-W

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

A method for the ab initio evaluation of solvation and solvent transfer Gibbs energies is presented and illustrated with some results. The method provides for the complete determination of ΔG. The results, however, show that for many purposes a less detailed description is sufficient and the work of computation can be drastically reduced. The model is extended to the construction of free energy surfaces describing the change in the energy (or chemical potential) for a solute near the boundary between two liquid phases. The results agree with chemical intuition. © 1990.

引用

页码：213 / 222

页数：10

共 26 条

[1]

ALAGONA G, 1986, J MOL STRUC-THEOCHEM, V137, P263

[2] STANDARD THERMODYNAMICS OF TRANSFER - USES AND MISUSES [J].