Reaction Mechanisms and Simulations of Industrial Catalysts

加州理工学院贝克曼研究所的William a . Goddard教授获得了理论与计算化学项目的资助，对与新型催化剂和化学过程相关的问题进行理论和模拟研究。研究的目的是确定一套一般的概念和原则，这些概念和原则将构成机械理解的基础。这些理解将使不需要测量或计算就能预测新系统的某些特性成为可能。实现这一目标的策略是利用从头算量子力学，QM，结果与分子动力学，MD，反应动力学的研究相结合。在具有实际工业利益的系统的现实模型上执行这些质量管理和MD计算的需要被给予了高度优先考虑。这项工作分为方法开发和QM和MD在工业上重要的具体催化问题上的应用。理论和模拟有巨大的机会来帮助设计、开发和设计对工业和社会重要的催化剂和化学过程。通过可靠的模拟来减少实验次数，美国工业界每年可以节省数百万美元，并且可以通过专注于最有前途的催化剂和工艺来缩短几年的开发周期。为了帮助为设计、表征和优化新催化剂提供科学依据，支持的研究包括对几个工业上重要的催化过程的机制进行广泛的研究。这项理论工作涉及与工业和大学实验人员的合作。从结合从头算量子理论和分子动力学模拟的详细研究中，预计将提取设计新型催化剂所需的概念和原理。这些研究将需要规模和时间尺度，这将扩展现有的方法，因此，相当重视发展新的方法。

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.