MOLECULAR MODELING OF ADSORPTION, DIFFUSION AND CATALYSIS IN NANOPOROUS MATERIA

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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.