Surface heterogeneity and microporosity affect significantly the efficiency and selectivity of porous adsorbents and catalysts, which are widely employed in various separation technologies. Our work aims at, based on the density functional theory. I will present a novel quenched solid density functional theory (QSDFT) for a quantitative description of the effects of surface hererogeneity and microporosity on adsorption in micro- and mesoporous materials. Based upon established intermolecular potentials and realistic models for heterogeneous surfaces, the QSDFT model describes adsorption/desorption isotherms of N2, Ar, and Kr on various carbons and silica materials in a wide range of relative pressures. In addition to a better understanding of the fundamentals of adsorption processes on heterogeneous surfaces, an important practical outcome is envisioned in modeling of selectivity of adsorption separation processes and developing novel methods for calculating pore size distributions, meso- and micropore volumes, surface roughness, and other structural parameters for typical micro-mesoporous materials employed in separation technologies.

Dr. Neimark’s Bio
Dr. Neimark has been with Rutgers University since 2006. He has 5 edited books of proceedings, 160+ refereed papers and received honors such as Most Cited Scientist, ISI Essential Science Indicators in 2005 and Guggenheim Fellow in 2004. Dr. Neimark was also an adjunct faculty in Materials Science and Engineering Department at Drexel in 04-05.
Dr. Neimark’s research interests cover a broad spectrum of topics in statistical mechanics, thermodynamics and molecular simulation of nanoscale systems, characterization of porous materials, adsorption, interfacial flow and wetting, and other processes, which involve interactions of fluids and biomolecules with nanoporous material. He holds a MS in Mechanical Engineering from Moscow State University and PhD in Chemical Engineering from the Institute of Chemical Industry, Moscow.
 

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