Molecular dynamics simulations of chemical reactions and interactions at liquid interfaces

University Of California-Santa Cruz, Santa Cruz CA

Investigators

Abstract

Ilan Benjamin of the University of California Santa Cruz is supported by an award from the Theoretical and Computational Chemistry program for research to develop molecular dynamics techniques for the simulation of liquid-liquid interfaces. Two different processes are being considered: photoinduced electron transfer at liquid-liquid interfaces; and phase transfer catalyzed SN2 reactions at liquid-liquid interfaces. Many chemical reactions of importance to diverse fields such as environmental sciences, energy storage and catalysis occur at liquid interfaces. To understand the influence of the interface region on chemical reactivity, a molecularly detailed understanding of these systems is required. Advances in surface-specific experimental techniques have provided numerous new results on the spectroscopy and reactivity of chemical species at liquid interfaces. While these have helped gain valuable insight into the nature of molecular interactions at liquid interfaces, the vast complexity of the interfacial region requires complimentary progress in the theoretical modeling and understanding of these systems. This work is havintg a broader impact by providing a fundamental understanding of the effect of the liquid interface region on chemical reactivity. It is having a further broad impact through the education and training of students involved in the research.