Applications of integral equation calculations to high-temperature solvation phenomena

被引：11

作者：

Chialvo, AA ^{[1
]}

Kusalik, PG

Kalyuzhnyi, YV

Cummings, PT

机构：

[1] Oak Ridge Natl Lab, Div Chem & Analyt Sci, Oak Ridge, TN 37831 USA

[2] Univ Tennessee, Dept Chem Engn, Knoxville, TN 37996 USA

[3] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA

[4] Univ Tennessee, Dept Comp Sci, Knoxville, TN 37996 USA

[5] Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada

[6] Inst Condensed Matter Phys, UA-290011 Lvov, Ukraine

[7] Oak Ridge Natl Lab, Div Chem Technol, Oak Ridge, TN 37831 USA

来源：

JOURNAL OF STATISTICAL PHYSICS | 2000年 / 100卷 / 1-2期

关键词：

high-temperature solvation thermodynamic; molecular asymmetry; supercritical fluids; solvation formalism; aqueous electrolyte solutions; solvation effects on kinetic rate constants; solute-induced effects; compressibility-driven phenomena;

D O I：

10.1023/A:1018639728431

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The solvation of infinitely dilute solutes in supercritical solvents is illustrated by integral equation calculations, according to a recently proposed molecular-based formalism that characterizes the solvent environment around individual species and connects ii to the resulting macroscopic solvation behavior. The formalism is applied to the analysis of the solubility enhancement of nonelectrolyte species, the solvent effect in kinetic rate constants, and the solvation of ionic species. Finally, some relevant theoretical implications are discussed regarding the modeling of high-temperature solutions.

引用

页码：167 / 199

页数：33

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