Molecular Dynamics of Chemical Reactions and Interactions at Liquid/Liquid Interfaces

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In this award, funded by the Chemical Structure, Dynamics and Mechanisms (CSDM-A) Program of the Division of Chemistry, Professor Ilan Benjamin of the University of California and his graduate student researchers are doing computational work to develop a better understanding of the reactions that take place between two liquids at a liquid-liquid interface. Reactions at liquid-liquid interfaces are important in a number of fields, including environmental chemistry, energy storage, and catalysis. Nevertheless, the microscopic details remain poorly understood. Prof. Benjamin and his students will be working on efficient computational methodologies to model these processes. Graduate students working on this project receive training in theoretical chemistry. Prof. Benjamin and his students have a long history of close collaboration with experimentalists, and students working on this project are going to benefit from these interactions. Prof. Benjamin and his research group are conducting a series of modeling studies to develop a better understanding of the reactions taking place with phase transfer catalysts at liquid-liquid interfaces. The specific aims are: (1) a study of the reaction free energy profiles of polar species with nonpolar species at the water/chlorobenzene interface; (2) the study of ion-pair free energy and diffusion-reaction activity at a water/chlorobenzene interface as a model of a phase transfer catalyst; (3) the study of a phase transfer catalyst under potential control at the water/1,2-dichloroethane interface; (4) the development of a cyclodextrin model of an inverse phase transfer catalyst at a water/organic solvent interface. Students working on this project receive training in chemical physics.