Seminars & Events
Computation Institute Presentation
"From Charge Transfer to Coupled Charge Transport: A Multiscale Approach for Complex Systems"
DATE: November 10, 2009
TIME: 1:30 PM - 2:30 PM
SPEAKER: Jessica M.J. Swanson, Ph.D, Center for Biophysical Modeling & Simulation, University of Utah, Department of Chemistry
LOCATION: Searle Chemistry Lab, Rm 240a, 5735 S. Ellis Ave., The University of Chicago
HOST: Ian Foster
Description:
Abstract: The coupled phenomena of electron transfer; proton transport, and redox reactions play a central role in most areas of energy production and conversion, from biomolecular energy transduction and natural water splitting mechanisms to fuel cells and biomimetic platforms for artificial photosynthesis and photocatalysis. As a first step, the role of charge transfer in the structure and dynamics of the hydrated proton will be characterized with an ab initio energy decomposition analysis. In conjunction with data from molecular dynamics simulations, it will be shown that the excess proton in bulk water exhibits very little resemblance to the classical hydronium ion. The significance of delocalization of the protonic charge defect in condensed phase and biomolecular systems will be discussed.
Additionally, the future development of a novel multiscale computational approach, Coupled Charge Transport Molecular Dynamics (CCT-MD), will be described. This method will treat redox-coupled charge transport in complex biological, biomimetic, and synthetic molecular systems by simultaneously describing proton transport, which can occur over long distances and inherently involves electronic delocalization over many molecules, electron transfer (both adiabatic and non-adiabatic), and the dynamic motions of the aqueous and molecular systems. One aim of this methodology is to gain physical insights into the redox-leveling (i.e., charge-balancing) that enables multi-electron chemical reactions, such as water splitting, particularly those most relevant to the development of technologies that convert solar energy to storable fuels.
