Evidence for Bound and Free Water Species in the Hydration Shell of an Aqueous Micelle
Sundaram Balasubramanian, Subrata Pal, Biman Bagchi
Abstract
Our atomistic molecular dynamics simulations reveal the existence of bound and free water molecules in the hydration layer of an aqueous micelle. The bound water molecules can be either singly or doubly hydrogen bonded to the polar head group on the surface of the micelle. The ratio of bound to free water is found to be approximately equal to 9:1 at 300 K.
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