CAREER: Development and Utilization of Molecular Simulations in Engineering Education and Research

摘要 提案编号： CTS-9701470 提案类型：职业生涯主要研究者：Edward J. Maginn所属机构： 圣母大学 这项职业资助是通过化学和运输系统部门的界面，运输和分离计划授予的。首席研究员是圣母大学的Edward J. Maginn博士。将开发一项研究计划，利用分子模拟和理论与实验室实验相结合，合理设计用于分离和催化应用的分子筛膜。该计划将证明，分子建模可以有效地用作筛选工具，减少搜索最佳材料性能和操作条件所需的实验数量，并作为一种解释工具，使研究人员能够更好地解释实验结果并开发预测模型。 分子设计原理在工程问题中的应用在化学工程所服务的工业中是至关重要的。社会越来越需要具有非常特定的性能和组成的产品。这在新兴的制药、特种化学品和先进材料行业中最为明显。社会还要求制造这些产品的过程对环境的影响最小。为了满足这些需求，化学工程学科必须通过开发分子设计和工程能力来应对，从而能够精确控制材料特性和制造工艺。这只能来自理解微观和介观变量的方式，现在可以定制，影响宏观表现。拟议的工作旨在提供可用于满足这一日益增长的需求的教育和研究能力。

ABSTRACT Proposal No: CTS-9701470 Proposal Type: CAREER Principal Investigator: Edward J. Maginn Affiliation: University of Notre Dame This CAREER grant is awarded through the Interfacial, Transport and Separations Program of the Chemical and Transport Systems Division. The Principal Investigator is Dr. Edward J. Maginn of the University of Notre Dame. A research program will be developed that utilizes molecular simulations and theory in tandem with laboratory experiments to rationally design molecular sieve membranes for separation and catalytic applications. The program will demonstrate that molecular modeling can be used effectively as a screening tool which reduces the number of experiments required in searching for optimal material performance and operating conditions and as an interpretive tool that enables researchers to better explain experimental results and develop predictive models. The application of molecular design principles; to engineering problems is crucial in the industries served by chemical engineering. Society increasingly demands products having very specific properties and compositions. This is most easily seen in the burgeoning pharmaceutical, specialty chemicals and advanced materials industries. Society also demands that the processes which make these products have minimal environmental impact. To meet these needs, the discipline of chemical engineering must respond by developing molecular design and engineering capabilities that enable precise control over material properties and manufacturing processes. This can only come from understanding the way micro and mesoscopic variables, which can now be tailored, affect macroscopic performance. The work proposed seeks to provide educational and research capabilities that can be used to meet this growing need.