Professor Tsun-Mei Chang
Department of Chemistry
University of Wisconsin, Parkside
May, 06, 2002
3:30pm, Chem 8335
Molecular dynamics and Monte Carlo simulations are carried out to investigate the equilibrium properties and chemical processes at water interfaces using both nonpolarizable and polarizable model potentials. Although many bulk and interfacial properties can be satisfactorily described by both models, it is found that polarizable potentials may contribute to a better understanding of the molecular mechanism of ion binding at the liquid/vapor interface of water. While simulations with nonpolarizable potentials indicated no preferred surface state as an iodide ion crossed the liquid/vapor interface, a free energy minimum was observed near the Gibbs dividing surface from simulations employing polarizable models. This result suggests that induction effect may play a significant role in the binding of ions to the liquid/vapor interface of water.