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SIMULATING THE BEHAVIOR OF ORGANIC-MOLECULES IN ZEOLITES

FREEMAN, CM; LEWIS, DW; HARRIS, TV; CHEETHAM, AK; HENSON, NJ; COX, PA; ... CATLOW, CRA; + view all (1995) SIMULATING THE BEHAVIOR OF ORGANIC-MOLECULES IN ZEOLITES. In: Reynolds, CH and Holloway, MK and Cox, HK, (eds.) COMPUTER-AIDED MOLECULAR DESIGN. (pp. 326 - 340). AMER CHEMICAL SOC

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Abstract

The interactions between microporous materials and organic molecules are critical in many industrial processes. Molecular modeling is widely employed in understanding these interactions and in making predictions for systems yet to be explored experimentally. Computational techniques suitable for the analysis of zeolite-sorbate interactions are summarized and recent studies described. Applications highlighting the impact of molecular modeling in rationalizing zeolite templating, shape selectivity and transport properties are provided.

Type:Proceedings paper
Title:SIMULATING THE BEHAVIOR OF ORGANIC-MOLECULES IN ZEOLITES
Event:Symposium on Computer-Aided Molecular Design - Applications in Agrochemicals, Materials, and Pharmaceuticals, at 207th National Meeting of the American-Chemical-Society
Location:SAN DIEGO, CA
Dates:1994-03-13 - 1994-03-17
ISBN:0-8412-3160-5
Keywords:INELASTIC NEUTRON-SCATTERING, COMPUTER-SIMULATION, DYNAMICS SIMULATION, CRYSTAL-STRUCTURES, MONTE-CARLO, SILICALITE, DIFFUSION, ENERGETICS, CATALYSTS, HYDROCARBONS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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