Professor William A. Goddard at the Beckman Institute of the California Institute of Technology is supported by a grant from the Theoretical and Computational Chemistry Program to perform research involving theory and simulation on problems relevant to new catalysts and chemical processes. The goal of the research is to determine a set of general concepts and principles which will form the basis of mechanistic understandings. These understandings would make it possible to predict some of the properties of new systems without measurements or calculations. The strategy to achieve this goal is to make use of ab initio quantum mechanical, QM, results combined with molecular dynamics, MD, studies of reaction kinetics. The need to perform these QM and MD calculations on realistic models of systems of practical industrial interest is given high priority. The work is divided into method development and the application of QM and MD to specific catalytic problems of industrial importance. There is enormous opportunity for theory and simulation to aid in designing, developing, and engineering the catalysts and chemical processes important to industry and society. With reliable simulations to reduce the number of experiments, U.S. industry could save many millions of dollars per year and could cut years off development cycles by focusing on the most promising catalysts and processes. To help provide the scientific basis for designing, characterizing, and optimizing new catalysts, the supported research involves a broad attack on the mechanisms of several industrially significant catalytic processes. This theoretical work involves collaborations with industrial and university experimentalists. From detailed studies which combine ab initio quantum theory and molecular dynamics simulations, it is expected that the concepts and principles needed to design new types of catalysts will be extracted. These studies will demand size and time scales which stretch current methodologies and, hence, considerable emphasis is placed on developing new methods.
