Molecular Modeling of Fluid Behavior in Porous Materials

点击翻译按钮获取中文摘要

ABSTRACTCTS-9906794Peter A. Monson, U. of Mass.Research is being conducted into the molecular modeling of adsorption of fluids in porous materials. The research addresses fundamental issues related to the use of adsorption for characterization of porous materials. This has important applications in areas ranging from separations to catalysis to membranes to gas storage. The project will use molecular models of adsorbents, which treat three-dimensional microstructural effects in a realistic way. A key emphasis in the research program will be on cooperative phenomena involving length scales beyond that of a single pore. Three areas of research are:Developing a new approach to understanding hysteresis in adsorption/desorption isotherms in porous materials;Study of lattice models of adsorption in disordered porous materials;Modeling the influence of adsorbent structure modification on the adsorption process.The research will involve the use of Monte Carlo and molecular dynamics techniques as well as theoretical methods from statistical mechanics, such as mean field density functional theory.The principal investigator is collaborating with Dr. M.L. Rosinberg at the Universite Pierre et Marie Curie, Paris, France.