Molecular Dynamics Simulation of Chemical Reactions at Liquid Interfaces

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Dr. Ilan Benjamin is supported by a grant from the Theoretical and Computational Chemistry Program to perform molecular dynamics simulations of chemical reactions at liquid interfaces. This is fundamentally important since in many chemical systems the interesting and relevant chemistry occurs at the interface between two immiscible liquids, at the liquid-solid interface, or at the liquid-vapor interface. Dr. Benjamin plans to study the effect of the media on chemical reactions which occur at the interface between a liquid and its vapor, and at the interface between two immiscible liquids. The method of molecular dynamics computer simulation will be used to find how the unique characteristics of the interface affect the equilibrium properties of a chemically reactive system, such as the solvation free energy, the equilibrium constant, the activation free energy and thus the transition- state-theory rate constant. A major part of the study will use non-equilibrium molecular dynamics to investigate the influence of the solvent on time-dependent properties of the chemically reactive species at the interface. This includes energy decay, barrier crossings, solvent fluctuations caused by the presence of the solute and their effects on the rate of reaction.