(218g) Understanding Separation and Catalysis in Nanoporous Materials

The sustainable production of energy and chemicals requires efficient separation and catalytic systems, and an improved understanding of the principles driving the various physical and chemical processes is clearly critical to our success in this endeavor. This talk will highlight applications using crystalline nanoporous materials, primarily zeolites, and show how molecular modeling can be used both to gain a microscopic understanding into phenomena difficult to probe experimentally and to predict accurate data at a scale beyond the reach of the traditional trial-and-error approach. Examples discussed include the aqueous-phase adsorption of oxygenated compounds, the unique adsorption/diffusion behaviors in hierarchical materials and ultrathin membranes, and the molecular structure and framework confinement effects on hydrocarbon cracking. New insights and methodological developments from these studies provide the basis for an effort in which a large number of materials were screened with the purpose of finding better candidates for two energy-related applications, ethanol/water separation and hydrocarbon iso-dewaxing, and some of our predictions were subsequently verified by experiments. Together they demonstrate the possibility of using theory and computation in a predictive mode to expedite the pace of materials discovery for complicated, realistic, and industrially relevant applications.