Molecular Dynamics Simulations of Chemical Reactions 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 simulations to consider three liquid interfacial systems that are important for their potential in furthering our understanding of the unique interface environment. The three specific projects are 1) photodissociation of species adsorbed at the liquid/vapor interface; 2) charge transfer reactions using a realistic electrical double layer ionic distribution at a liquid/liquid interface; and 3) spectroscopy and reactivity of attached chromophores at an interface between water and a self-assembled organic monolayer. The systems that Dr. Benjamin will study all have a potentially broad impact on such areas as environmental science and electrochemistry. In addition, a significant amount of experimental data is available through the work of others, and these studies will provide a much-needed basis for comparison and interpretation.