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ACTIVITY-COEFFICIENTS OF MODEL AQUEOUS-ELECTROLYTE SOLUTIONS - SENSITIVITY TO THE SHORT-RANGE PART OF THE INTERIONIC POTENTIAL

TitleACTIVITY-COEFFICIENTS OF MODEL AQUEOUS-ELECTROLYTE SOLUTIONS - SENSITIVITY TO THE SHORT-RANGE PART OF THE INTERIONIC POTENTIAL
Publication TypeJournal Article
Year of Publication1991
AuthorsUrsenbach, CP, Wei, DQ, Patey, GN
JournalJournal of Chemical Physics
Volume94
Pagination6782-6783
Date PublishedMay
Type of ArticleArticle
ISBN Number0021-9606
KeywordsEXTENDED RISM EQUATION, FORCE, INFINITE DILUTION, MEAN, MOLECULAR THEORY, SOLVENT
Abstract

Activity coefficients are calculated for model aqueous alkali halide solutions. The theoretical results are found to be very sensitive to details of the interionic potential employed and good agreement with experiment is obtained by simply superimposing an additional r-n repulsive interaction upon charged hard sphere potentials. The "best fits" to the experimental data involve interesting changes in the solution structure. In particular, our results suggest that the strong deviations from limiting behavior observed for some alkali halide solutions (e.g., NaCl) are closely associated with structures involving solvent separated as opposed to contact ion pairs.

URL<Go to ISI>://A1991FL00100046