Application of Single Crystal Membrane (SCM) Technique for Investigation of Binary Diffusivities in Zeolites

摘要CTS-9725256 O. Talu Shah/克利夫兰州立大学 单晶膜（SCM）的方法，开发的主要研究者，将被应用于调查的传输特性的二元系统。 与此同时，大量的努力将致力于分子模拟，以提高分子尺度现象的理解。 所有工业应用最终都需要多组分平衡和扩散系数数据。 因此，有必要发展预测多组分平衡和扩散系数的方法，从纯组分数据。 实验测量和计算机模拟对于开发可靠的预测模型至关重要。 二元体系的选择将是几个混合物的正构烷烃，其纯组分的吸附平衡和扩散在硅质岩已被很好地表征。 将测量三种不同模式下的二元扩散率：1）共扩散，2）反扩散，和3）仅可能采用膜配置的新型色谱模式。 在一组单独的实验中，将测量所选系统的二元平衡，以准确解释扩散数据。 将进行分子模拟，以扩展现有的模拟技术，以一种新的稳态非平衡方法。 这种方法将比以前更密切地补充实验测量，同时导致更有效的方法来获得准确的统计数据。 这些发现将通过结合分子模拟和新颖的实验来解决困扰沸石研究进展的一些基本争议，从而填补目前对微孔中热力学和运输的理解中的大量空白。 ***

ABSTRACT CTS-9725256 O. Talu Shah/Cleveland State U. The single crystal membrane (SCM) method, developed by the principal investigator, will be applied to investigate transport properties of binary systems. In parallel, substantial effort will be devoted to molecular simulations to enhance the understanding of molecular scale phenomena. All industrial applications ultimately require multicomponent equilibrium and diffusivity data. It is therefore necessary to develop methods of predicting multicomponent equilibria and diffusivities from pure component data. Experimental measurements and computer simulations are essential to develop reliable prediction models. The binary systems chosen will be several mixtures of n-alkanes whose pure component adsorption equilibria and diffusion in silicalite have been well-characterized. Binary diffusivities will be measured for three different modes: 1) co-diffusion, 2) counter-diffusion, and 3) a novel chromatographic mode which is only possible with a membrane configuration. In a separate set of experiments, binary equilibria of chosen systems will be measured to enable accurate interpretation of diffusion data. Molecular simulations will be performed to extend the available simulation techniques to a novel steady-state non-equilibrium method. This approach will complement the experimental measurements more closely than has been previously possible and simultaneously lead to a more efficient method of deriving accurate statistics. The findings will fill substantial voids in the present understanding of thermodynamics and transport in micropores by combining molecular simulations and novel experiments to resolve a number of fundamental controversies that have plagued progress in the study of zeolites. ***