Title | ACTIVITY-COEFFICIENTS OF MODEL AQUEOUS-ELECTROLYTE SOLUTIONS - SENSITIVITY TO THE SHORT-RANGE PART OF THE INTERIONIC POTENTIAL |
Publication Type | Journal Article |
Year of Publication | 1991 |
Authors | Ursenbach, CP, Wei, DQ, Patey, GN |
Journal | Journal of Chemical Physics |
Volume | 94 |
Pagination | 6782-6783 |
Date Published | May |
Type of Article | Article |
ISBN Number | 0021-9606 |
Keywords | EXTENDED 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 |
