Solute-solute potential of mean force in supercritical solvents: A nonlocal integral equation study

S. A. Egorov; Eran Rabani

doi:10.1063/1.1385163

Solute-solute potential of mean force in supercritical solvents: A nonlocal integral equation study

S. A. Egorov^*
, Eran Rabani

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

The potential of mean force (PMF) between two dilute solutes in a supercritical solvent was studied using two versions of integral equation theory. The nonlocal integral equation theory proved superior to its homogeneous counterpart. It indicated differences in the behaviour of solute-solute PMF in medium and high density solvents. Accuracy of two versions were assessed by comparing theoretical results with computer simulation.

Original language	English
Pages (from-to)	617-620
Number of pages	4
Journal	Journal of Chemical Physics
Volume	115
Issue number	2
DOIs	https://doi.org/10.1063/1.1385163
State	Published - 8 Jul 2001
Externally published	Yes

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abstract = "The potential of mean force (PMF) between two dilute solutes in a supercritical solvent was studied using two versions of integral equation theory. The nonlocal integral equation theory proved superior to its homogeneous counterpart. It indicated differences in the behaviour of solute-solute PMF in medium and high density solvents. Accuracy of two versions were assessed by comparing theoretical results with computer simulation.",

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AB - The potential of mean force (PMF) between two dilute solutes in a supercritical solvent was studied using two versions of integral equation theory. The nonlocal integral equation theory proved superior to its homogeneous counterpart. It indicated differences in the behaviour of solute-solute PMF in medium and high density solvents. Accuracy of two versions were assessed by comparing theoretical results with computer simulation.

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Solute-solute potential of mean force in supercritical solvents: A nonlocal integral equation study

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