COLL 56 |
| Divesh Bhatt, John Newman, and Clayton J. Radke. Department of Chemical Engineering, University of California, 201 Gilman Hall, Berkeley, CA 94720-1462 |
| Molecular dynamics (MD) simulations are presented with SPC/E water to illustrate the specific-ion effect on the surface tension of aqueous electrolyte solutions. MD results for the surface tension of different salt solutions are close to the actual experimental values. NaF (with a smaller anion) gives a larger increase in surface tension than does NaCl (with a larger anion). Further, the structure of water around the ions at the interface is the same as in the bulk. Modified Poisson-Boltzmann (MPB) theory is also pursued for the surface tension of electrolytic solutions. MPB theory predicts the opposite trend of the effect of different salts than is observed either experimentally. Hence, to obtain a correct description of ion specificity, ion hydration must be accounted for and the restrictive primitive model of water must be re-evaluated.
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Symposium in Memory of Arthur W. Adamson
2:00 PM-5:40 PM, Sunday, March 28, 2004 Marriott -- Orange County 4, Oral
Division of Colloid and Surface Chemistry |