MOLECULAR MODELING OF ADSORPTION, DIFFUSION AND CATALYSIS IN NANOPOROUS MATERIA

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 这项拟议研究的总体目标是利用分子模拟来更好地理解纳米孔材料中的吸附，这将导致新型金属-有机骨架和沸石的合理设计。特别是，这项工作将集中于阐明吸附物和骨架之间的复杂相互作用。在这一总体目标的背景下，将讨论五个具体专题：(A)化学还原框架以增强氢的吸附，(B)甲烷/氮气/氢气混合物的分离，(C)用于对映体选择性单位催化和分离的纳米孔材料的设计，(D)沸石中液相吸附的计算和实验研究，以及(E)分子筛中脱氮氧化物催化的分子模拟。本次研究申请的服务单位总数为51万个。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The overall goal of this proposed research is to employ molecular modeling for an improved understanding of adsorption in nanoporous materials that will lead to the rational design of novel metal-organic frameworks and zeolites. In particular, this work will focus on elucidating the complex interactions between adsorbates and the framework. Within the context of this overall objective, five specific topics will be addressed: (a) chemically reduced frameworks for enhanced adsorption of hydrogen, (b) separations of CH4/N2/H2 mixtures, (c) design of nanoporous materials for enantioselective single-site catalysis and separations, (d) computational and experimental studies of liquid phase adsorption in zeolites, and (e) molecular modeling of deNOx catalysis in zeolites. The total amount of requested service units for the research is 510,000 SU.