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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
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.
|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|
|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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