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

职业：分子模拟在工程教育和研究中的开发和利用

• 批准号: 9701470
• 负责人: Edward Maginn
• 金额: $ 30万
• 依托单位: University of Notre Dame
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-06-01 至 2001-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9701470&HistoricalAwards=false
• 关键词: CAREER; Development; Utilization; Molecular; Simulations

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.

摘要建议编号：CTS-9701470提案类型：职业首席研究员：Edward J. Maginn隶属关系：巴黎圣母大学的职业赠款是通过化学和运输系统部的界面，运输和分离计划授予的。首席研究员是巴黎圣母院的爱德华·J·马格林博士。将开发一项研究计划，该计划利用分子模拟和理论与实验室实验一起进行合理设计分子筛膜进行分离和催化应用。该程序将证明分子建模可以有效地用作筛选工具，该工具减少了寻找最佳材料性能和操作条件所需的实验数量，以及作为一种解释性工具，使研究人员能够更好地解释实验结果并开发预测模型。 分子设计原理的应用；对于工程问题而言，对于化学工程服务的行业至关重要。社会越来越多地要求具有非常具体的特性和组成的产品。这是在新兴的药物，特种化学品和高级材料行业中最容易看到的。社会还要求使这些产品具有最小的环境影响。为了满足这些需求，化学工程的学科必须通过开发分子设计和工程能力来做出回应，从而可以精确控制材料特性和制造过程。这只能来自理解现在可以量身定制的微观和介质变量影响宏观性能的方式。拟议的工作旨在提供教育和研究能力，可用于满足日益增长的需求。