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

摘要提案题目：沸石膜中分子混合物传输的理论与实验相结合的研究提案号：cts -0413027首席研究员：David shols机构：卡内基梅隆大学本研究将重点研究沸石中扩散的原子细节模拟，并与实验研究密切联系，以促进对纳米多孔材料宏观扩散的理解。本课程将探讨三个密切相关的主题：正构烷烃在硅石中的单组分扩散、正构烷烃在硅石中的混合扩散，以及孔隙大小和形状对混合扩散的影响。广泛的原子模拟将结合膜渗透实验和中子散射实验来自洽地描述正构烷烃在硅石中的自扩散和输运扩散。原子模拟将结合膜渗透和中子散射实验来评估多重二元混合物在硅石中的扩散。一组广泛的原子模拟将被执行，以检查二元扩散在一组二氧化硅沸石选择系统地改变孔径和连通性。碳纳米管具有非常光滑的孔壁，将对其进行类似的模拟，以探测孔壁波纹的影响。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检验。就更广泛的影响而言，拟议的研究将吸引研究生在一个环境中，他们将发展强大的沟通技巧，并需要理论和实验参与者之间的密切合作。这项工作可能会导致在沸石基膜分离的工业应用。

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.