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Non-monotonic, distance-dependent relaxation of water in reverse micelles: Propagation of surface induced frustration along hydrogen bond networks

Biswas, Rajib and Chakraborti, Tamaghna and Bagchi, Biman and Ayappa, KG (2012) Non-monotonic, distance-dependent relaxation of water in reverse micelles: Propagation of surface induced frustration along hydrogen bond networks. In: JOURNAL OF CHEMICAL PHYSICS, 137 (1).

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Official URL: http://dx.doi.org/10.1063/1.4732095

Abstract

Layer-wise, distance-dependent orientational relaxation of water confined in reverse micelles (RM) is studied using theoretical and computational tools. We use both a newly constructed ``spins on a ring'' (SOR) Ising-type model (with Shore-Zwanzig rotational dynamics) and atomistic simulations with explicit water. Our study explores the effect of reverse micelle size and role of intermolecular correlations, compromised by the presence of a highly polar surface, on the distance (from the interface) dependence of water relaxation. The ``spins on a ring'' model can capture some aspects of distance dependence of relaxation, such as acceleration of orientational relaxation at intermediate layers. In atomistic simulations, layer-wise decomposition of hydrogen bond formation pattern clearly reveals that hydrogen bond arrangement of water at a certain distance away from the surface can remain frustrated due to the interaction with the polar surface head groups. This layer-wise analysis also reveals the presence of a non-monotonic slow relaxation component which can be attributed to this frustration effect and which is accentuated in small to intermediate size RMs. For large size RMs, the long time component decreases monotonically from the interface to the interior of the RMs with slowest relaxation observed at the interface. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4732095]

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the AMER INST PHYSICS
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 09 Aug 2012 11:28
Last Modified: 09 Aug 2012 11:28
URI: http://eprints.iisc.ernet.in/id/eprint/44920

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