Reaction Mechanisms and Simulations of Industrial Catalysts

摘要： William A.加州理工学院贝克曼研究所的戈达德的研究得到了 理论和计算化学计划，以执行涉及理论的研究 新催化剂和化工过程相关问题的模拟。 研究的目标是确定一套一般概念， 这些原则将构成机械理解的基础。 这些 理解将使预测新系统的某些特性成为可能 没有测量或计算。 实现这一目标的战略是 利用从头算量子力学，QM，结果结合分子 动力学，MD，反应动力学研究。 需要执行这些QM和MD计算的实际模型系统的实际工业 利益优先。 这项工作分为方法开发和应用QM和MD的具体催化问题的工业重要性。 这项研究得到了NSF资助机会与行业学术联系（GOALI）倡议的支持。 有巨大的机会，理论和模拟，以帮助设计，开发和工程的催化剂和化学 对工业和社会都很重要。 通过可靠的模拟， 实验的数量，美国工业可以节省数百万美元 通过专注于最有前途的催化剂和工艺，可以缩短开发周期。 以帮助提供科学依据 为了设计、表征和优化新催化剂， 研究涉及对几种工业上的机制进行广泛的攻击， 重要的催化过程。 这一理论工作涉及使用这两个 从头算量子理论和分子动力学模拟。这些 研究将要求规模和时间尺度， 方法，因此，相当重视发展 新方法

Abstract: 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 that 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. This research is supported under the NSF Grant Opportunities for Academic Liason with Industry (GOALI) initiative. 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 the use of both ab initio quantum theory and molecular dynamics simulations. These studies will demand size and time scales which stretch current methodologies and, hence, considerable emphasis is placed on developing new methods.