Doctor Godehard Sutmann
Central Institute for Applied Mathematics
Research Centre Juelich
Juelich, Germany

Monday, August 7, 2000
3:00 pm (CT)
3169 Beckman Institute

Abstract

Within the framework of nonlocal electrostatics it is possible to account for the response of the solvent on characteristic time- and spatial scales to external charge distributions. The key quantity, which is the nonlocal dielectric function e(k/w) enters into expressions for the calculation of e.g. solvation free energies, reorganization energies of charge transfer reactions or screening functions of ions. In this lecture I will give an overview of results which were obtained for the nonlocal dielectric response function of water by means of molecular dynamics computer simulation. Several implications of the specific shape of e(k) for screening functions and solvation free energies will be discussed. It is found that the linear response function, obtained from MD simulation, leads to overestimated values of solvation energies. It is shown that quantum corrections and nonlinear effects strongly affects the shape of e(k) and lead to better agreement between theoretical and experimental results.

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.