A Combined Theoretical and Experimental Study of Transport of Molecular Mixtures in zeolite Membranes

建议题目：分子混合物在分子筛膜中传输的理论和实验相结合的研究建议编号：CTS-0413027主要研究员：David Sholl研究所：卡内基梅隆大学这项研究将专注于结合实验研究，使用原子细节模拟分子筛中的扩散，以加深对纳米孔材料中宏观扩散的理解。三个紧密相连的主题将被研究：正构烷烃在硅沸石中的单组分扩散，正构烷烃在硅沸石中的混合扩散，以及孔径和形状对混合物扩散的影响。广泛的原子模拟将与膜渗透实验和中子散射实验相结合，以自洽地描述正构烷烃在硅沸石中的自扩散和迁移扩散。原子模拟将与膜渗透和中子散射实验相结合，以评估多种二元混合物在硅沸石中的扩散。将进行一组广泛的原子模拟来检查一组二氧化硅沸石中的二元扩散，这些沸石被选择来系统地改变孔尺寸和连接性。对于已知具有非常光滑的孔壁的碳纳米管，也将进行类似的模拟，以探索孔壁波纹的影响。这些模拟将极大地扩展可获得数据的二元吸附混合物的种类，并为混合物扩散的预测模型提供严格的测试。就更广泛的影响而言，拟议的研究将使研究生参与到一个环境中，在这个环境中，他们将发展强大的沟通技能，理论参与者和实验参与者之间需要密切合作。这项工作可能会在沸石基膜分离中得到工业应用。

AbstractProposal Title: A Combined Theoretical and Experimental Study of Transport of Molecular Mixtures in Zeolite MembranesProposal Number: CTS-0413027Principal Investigator: David ShollInstitution: Carnegie Mellon UniversityThis research will focus on using atomically-detailed simulations of diffusion inzeolites in close connection with experimental studies to advance the understanding of macroscopic diffusion in nanoporous materials. Three closely linked topics will be examined: single-component diffusion of n-alkanes in silicalite, mixture diffusion of n-alkanes in silicalite, and effects of pore size and shape on mixture diffusion. Extensive atomistic simulations will be combined with membrane permeation experiments and neutron scattering experiments to self-consistently describe self and transport diffusion of n-alkanes in silicalite. Atomistic simulations will be combined with membrane permeation and neutron scattering experiments to assess the diffusion of multiple binary mixtures in silicalite. An extensive set of atomistic simulations will be performed to examine binary diffusion in a set of silica zeolites chosen to systematically vary pore size and connectivities. Similar simulations will be performed for carbon nanotubes, which are known to have very smooth pore walls, to probe the influence of pore wall corrugation. These simulations will greatly expand the variety of binary adsorbed mixtures for which data are available and provide stringent tests for the predictive models of mixture diffusion. In terms of the broader impacts, the proposed research will engage graduate students in an environment where they will develop strong communication skills and where close collaboration between theoretical and experimental participants is required. This work may lead to industrial applications in zeolite-based membrane separations.