CAREER: Modeling in Chemical Engineering Research and Education

摘要CTS-9733268兰德尔Q.斯努尔/西北大学这项拨款是通过化学和运输系统司的界面、运输和分离计划授予的。首席研究员是西北大学的兰德尔·斯努尔博士。该项目的目标是(1)在工程设计的应用分子建模领域开发一个研究和教育计划(2)结合实验使用分子建模来确定分子分离在分子筛中的吸附热力学和传输中的作用。阐明吸附体系中的分子分离是研究的重点，分子模拟将被用来确定分子筛中分离发生的原因以及它如何影响分子筛的扩散和吸附特性。教育计划涉及研究生课程的开发，将分子概念引入本科课程的简短模块的开发，以及提供分子建模和计算化学的继续教育机会。化工过程工业在调整产品和工艺以满足提高经济性和环境友好性的需求方面面临着几个挑战。这些挑战要求在分子水平上设计用于化学分离和反应的下一代材料。分子模拟是一种工具，可以提供对分子水平现象的理解，以及微观和宏观性质之间的联系。通过建模提供的分子理解可以导致新的和改进的化学过程。

ABSTRACT CTS-9733268 Randall Q. Snurr/ Northwestern U. This grant is awarded through the Interfacial, Transport and Separations Program of the Chemical and Transport Systems Division. The principal investigator is Dr. Randall Snurr at Northwestern University. The objectives of the project are (1) to develop a research and educational program in the area of applied molecular modeling for engineering design (2) to use molecular modeling together with experiment to determine the role of molecular segregation in adsorption thermodynamics and transport in molecular sieves. The elucidation of molecular segregation in adsorbed systems is a focus of the research effort, and molecular simulation will be used to determine why segregation occurs and how it affects diffusion and adsorption characteristics in zeolites. The educational plans address the development of graduate courses, the development of short modules introducing molecular concepts to the undergraduate curriculum and providing continuing education opportunities on molecular modeling and computational chemistry. The chemical process industries face several challenges in tailoring products and processes to meet the demands for improved economics and environmental friendliness. These challenges require design at the molecular level for the next generation of materials for chemical separations and reaction. Molecular modeling is a tool that can deliver an understanding of molecular-level phenomena and the link between microscopic and macroscopic properties. The molecular understanding provided by modeling can lead to new and improved chemical processes.