GOALI: Molecular Engineering of Mass Transport in Nanoporous Materials

Snurr, Randall Q. -西北大学；goralski, Christian T. -福特汽车公司目标ali：纳米多孔材料质量传输的分子工程这个目标ali项目解决了纳米多孔材料扩散领域的几个需求，特别关注沸石作为一个重要的例子。纳米多孔材料在催化、吸附分离、离子交换等方面有着广泛的应用。它们在膜、能量储存和放射性废物控制等新应用中也有前景。在这些应用中，质量传输速率可以发挥关键作用。实验研究和分子模型将用于实现以下目标：o开发用于冷启动汽车尾气处理的碳氢化合物捕集器。西北大学的研究小组最近展示了一种新的方法，通过利用表现出单列扩散的一维孔隙来捕获沸石内部的分子。提出进一步的实验工作，以推进这一概念，以处理一个重要的环境问题。如果时间允许，将应用分子模型来更好地了解特定系统是否表现出单文件扩散和所需的捕获。o创建沸石多组分扩散系数的数据集。脉冲场梯度（PFG）核磁共振测量将用于获得各种沸石多组分体系的自扩散系数。这些数据的缺乏阻碍了沸石中多组分扩散理论模型的验证。这些数据将用于测试从单组分值预测多组分扩散系数的理论。广泛影响：本项目将资助1名博士生的研究生教育。在同一个课题组中进行模拟和实验，可以加强研究训练。为了超越传统的教师指导，学生还将与工业合作伙伴密切合作。这种安排允许与工业和工业投入的研究方向进行重要的互动。此外，研究生可以看到工业研究是如何完成的。本科生还将参与较小的研究项目，特别是从西北大学的夏季研究项目中汲取灵感，这些项目特别努力招收少数民族学生。如果能够开发出用于车辆的碳氢化合物捕集器，那么在一维沸石中捕获碳氢化合物的社会影响可能非常大。这将大大减少汽车碳氢化合物的排放，并有助于改善空气质量。该项目还展示了基础科学（单文件扩散）如何以意想不到的方式帮助满足工业和社会需求。更好地了解沸石中的多组分扩散可以影响沸石催化和吸附分离，特别是沸石膜的开发。这些膜有望实现节能分离过程和潜在的高选择性膜反应器。

Snurr, Randall Q. - Northwestern UniversityGoralski, Christian T. - Ford Motor CompanyGOALI: Molecular Engineering of Mass Transport in Nanoporous Materials This GOALI project addresses several needs in the area of diffusion in nanoporous materials, focusing particularly on zeolites as one important example. Nanoporous materials are widely used in catalysis, adsorption separations, and ion exchange. They also hold promise in new applications such as membranes, energy storage, and radioactive waste containment. In these applications, rates of mass transport can play a crucial role. Experimental studies and molecular modeling will be used to attain the following objectives: o Develop a Hydrocarbon Trap for Cold-Start Automotive Exhaust Treatment. The Northwestern group has recently demonstrated a novel method for trapping molecules inside of zeolites by exploiting one-dimensional pores that exhibit single-file diffusion. Further experimental work is proposed to advance this concept for treating an important environmental problem. If time permits, molecular modeling will be applied to better understand whether particular systems exhibit single-file diffusion and the desired trapping. o Create a Data Set of Multicomponent Diffusivities in Zeolites. Pulsed field gradient (PFG) NMR measurements will be used to obtain self-diffusion coefficients for a variety of multicomponent systems in zeolites. The lack of such data is holding back validation of theoretical models for multicomponent diffusion in zeolites. The data will be used to test theories for predicting multicomponent diffusivities from single-component values. Broader Impact: This project will contribute to graduate education of 1 PhD student. Having both simulation and experiment in the same research group will enhance the research training. To go beyond traditional faculty mentoring, the student will also work closely with the industrial collaborator. This arrangement allows significant interaction with industry and industrial input to the research direction. In addition, graduate students can see how industrial research is done. Undergraduates will also be involved in smaller research projects, drawing particularly from summer research programs at Northwestern that make a special effort to recruit minority students. The societal impact of trapping in one-dimensional zeolites is potentially very large if a hydrocarbon trap for vehicles can be developed. This could substantially reduce automotive hydrocarbon emissions and contribute to improved air quality. The project also demonstrates how fundamental science (single-file diffusion in this case) can help satisfy industrial and society needs in unexpected ways. Better understanding of multicomponent diffusion in zeolites could impact zeolite catalysis and adsorption separations, and particularly the development of zeolite membranes. These membranes promise energy-efficient separations processes and potentially highly selective membrane reactors.