Molecular dynamics simulations were performed to study the solvent exchange mechanism round the aqueous ions using polarizable models. Various rate theories such as Transition state theory, Grote-Hynes theory, and the Reactive Flux method were employed to compute water exchange rates. Rate theory approach is applied systematically on four systems; Pure solvent, Cations, Anions and Ion pairs. Activation volume, which is a key indicator for determining the exchange mechanism, is also computed via pressure dependent rate constants.

On the water exchange rates in ion hydration shells: A molecular dynamics study

248th National Meeting (2014)

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