Ilan Benjamin, University of California Santa Cruz, is funded by a grant from the Theoretical and Computational Chemistry Program to continue his theoretical work in the study of molecular dynamic simulations of chemical reactions at liquid interfaces. Equilibrium and non-equilibrium molecular dynamics computer simulations and continuum electrostatic and diffusion models will be used to investigate how the unique characteristics of the interface affect the behavior of several chemically reactive systems. The problems to be studied include: 1) solute accommodation and reactions at the water liquid/vapor interface; 2) gauche-trans isomerization reactions at the liquid/vapor interface of liquid mixtures; 3) transfer of large hydrophobic ions across the liquid/liquid interface; and 4) ion pairing at the electrochemical liquid/liquid interface. An important challenge in the field of chemistry is to understand at the molecular level the effect of the solvent medium on chemical reactions. Most chemical reactions of commercial importance occur in solution and are frequently carried out in the presence of a catalyst. Recent development of a number of condensed phase experimental techniques, such as femtosecond time-resolved spectroscopy and non-linear spectroscopy, have provided new information on chemistry at the liquid-vapor and liquid-liquid interfaces. Benjamin's theoretical work will help to provide a molecular level interpretation of this new experimental information.
