Theoretical Methods for Quantum Reaction Dynamics and Kinetic Simplification

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Rex Skodje of the University of Colorado is supported by the Theoretical and Computational Chemistry Program to develop and apply new theoretical techniques to achieve a better understanding of chemical processes. This research has several components. First, there will be a study of short-lived intermediates in chemical reactions using quantum scattering theory and wavepacket dynamics. Second, a new technique for simplifying large systems of kinetics equations will be developed and applied to large chemical models. Finally, the kinetics of thin films will be studied with the aim of understanding aggregation in thin films. The last two topics are strongly synergistic.A wide variety of chemical problems, such as combustion, atmospheric chemistry, and surface reactions, are modeled using complex networks of nonlinear kinetic equations. Unfortunately, most realistic models involve many species, reactions, and time scales, which can hinder numerical treatment as well as meaningful physical analysis. The goal of this research is kinetic simplification that promises to impact many fields of science and engineering.