Ion exchange in reverse micelles

Pal, Sandeep ; Vishal, G. ; Gandhi, K. S. ; Ayappa, K. G. (2005) Ion exchange in reverse micelles Langmuir, 21 (2). pp. 767-778. ISSN 0743-7463

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The distribution and dynamics of alkali cations inside Na-AOT reverse micelles have been investigated using Monte Carlo and molecular dynamics simulations. Water is modeled using the extended simple point charge (SPC/E) model. Simulations were carried out for alkali salts of Li+, Na+, K+, and Cs+ placed into the aqueous core of the reverse micelle, for situations corresponding to one and three molecules of added salt. In all cases, we observe that the larger K+ and Cs+ ions exchange with the Na+ counterion; however, the smaller Li+ ion prefers to remains solvated within the core of the reverse micelle. Our study reveals that the oil-water interface of the Na-AOT reverse micelle has the greatest selectivity toward Cs+ followed by K+ and Li+. A model based on enthalpic contributions illustrates that the solvation energies of the different cations in water control the ion-exchange process. The hydration number of the first water shell for Li+ situated in the aqueous core of the reverse micelle with radius R = 14.1 Å was similar to that observed at infinite dilution in bulk water.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:11520
Deposited On:16 Nov 2010 13:51
Last Modified:02 Jun 2011 04:44

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