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Slow Solvation Dynamics Near an Aqueous Micellar Surface

Balasubramanian, S and Bagchi, Biman (2001) Slow Solvation Dynamics Near an Aqueous Micellar Surface. In: Journal of Physical Chemistry B, 105 (50). pp. 12529-12533.

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Official URL: http://dx.doi.org/10.1021/jp012640


Solvation dynamics of an ion near an aqueous micellar interface are studied in an atomistic molecular dynamics simulation of cesium pentadecafluorooctanoate (CsPFO) in water. The long time part of the polar solvation energy time correlation function $(C_s(t))$ of a tagged cesium ion at the micellar surface is found to decay very slowly-the long time decay at the surface is slower by 2-3 orders of magnitude compared to that in bulk water. Through an analysis of partial solvation time correlation functions, we find that the slow decay originates mostly from the interaction of the cesium ions with the polar headgroups; the slow orientational dynamics of water molecules on the surface seem to play only a secondary role. The probability distribution of the polar energy of ions show a non-Gaussian distribution with a tail toward the low-energy states.

Item Type: Journal Article
Publication: Journal of Physical Chemistry B
Publisher: American Chemical Society
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 19 Aug 2008
Last Modified: 04 Jul 2011 11:06
URI: http://eprints.iisc.ac.in/id/eprint/15639

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