CAREER: Modeling in Chemical Engineering Research and Education

摘要CTS-9733268 兰德尔·Q斯努尔/西北大学 该赠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Randall Snurr博士。该项目的目标是（1）在工程设计中应用分子模拟领域开发研究和教育计划（2）将分子模拟与实验结合起来，以确定分子分离在分子筛吸附热力学和传输中的作用。阐明吸附系统中的分子分离是研究工作的重点，分子模拟将用于确定分离发生的原因以及它如何影响沸石中的扩散和吸附特性。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短模块的开发，并提供分子建模和计算化学方面的继续教育机会。 化学过程工业在定制产品和工艺以满足对改进的经济性和环境友好性的需求方面面临若干挑战。这些挑战需要在分子水平上设计下一代化学分离和反应材料。分子建模是一种工具，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.