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

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Many important chemical reactions occur at the interface between water and organic liquids, such as oil. This interfacial environment is particularly challenging for computational simulations of chemical reactions because of the complexity of molecular interactions. With support from the Chemical Structure Dynamics and Mechanism A (CSDM-A) program in the Division of Chemistry, Professor Ilan Benjamin of the University of California at Santa Cruz is using sophisticated simulation tools to understand how a proton travels across the water-oil interface. The gained knowledge could impact research in the areas of chemical catalysis, clean energy production and storage. It could also provide insight into understanding respiration and photosynthesis. The project provides students opportunities working at the interface of computational and experimental chemical research. Professor Benjamin also works closely with students from underrepresented minority groups. The project focuses on several elementary processes that are crucial for understanding recent experiments on proton transfer reactions at liquid interfaces. These elementary processes include 1) weak and strong acid ionization at the interface between water and several organic liquids; 2) proton transfer across the interface to a surface-active proton acceptor; and 3) proton transfer facilitated by a phase transfer catalyst. These processes are studied mainly using the empirical valence-bond methodology, which enables efficient examination of the complex interfacial system with sufficient statistical accuracy. Fundamental questions addressed include the molecular mechanism of the proton transfer, influence of surface fluctuations on transfer dynamics, and influence of external potential on the rate and thermodynamics of the proton transfer.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.