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 in Santa Cruz is supported by the Theoretical and Computational Chemistry Program in his continuing research on liquid/liquid and liquid/vapor interfaces. He employs equilibrium and non-equilibrium molecular dynamics computer simultions to consider two specific aspects of these interfaces. The first involves a study of ionic dissociation and associated charge shift reactions, while the second examines molecular rotations at these interfaces. The systems that Dr. Benjamin is studying will lead to insights that will potentially have a broad impact on other areas within chemistry, such as electrochemistry, as well as other areas of science, such as biology and environmental science. Also, Dr. Benjamin is working with scientists who are examining these systems experimentally, so his theoretical insights and predictions are likely to have an effect on the types of experiments which will be carried out by others.