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Molecular Simulation for Adsorption of Chlorinated Hydrocarbon in Zeolites

Kazuyuki Chihara^† Caroline F. Mellot¹ Anthony K. Cheetham² Shani Harms² Hirotaka Mangyo Masaki Omote Ryuichi Kamiyama

Department of Industrial Chemistry, Meiji University, 1-1-1 Higashimita, Tama-ku, Kawasaki, 214-8571, Japan ¹Institut Lavoisier, Universite de Versailles, Saint-Quentin-en-Yvelines 45,avenue des Etats-Unis, 78035, Versailles Cedex, France ²Material Research Laboratory, University of California, Santa Babara, CA93106-5130, USA

chihara@isc.meiji.ac.jp

Korean Journal of Chemical Engineering, November 2000, 17(6), 649-651(3), 10.1007/BF02699112

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Abstract

Equilibrium and isosteric heat of adsorption for the system of chloroform and USY-type zeolite were studied. The USY-type zeolite (PQ Co., SiO2/Al2O3=70) was used both as a pure crystalline powder and as granulated particles with binder. Chloroform was reagent grade. The adsorption equilibria were measured using a gravimetric method and were expressed as isotherms. A chromatographic method (i.e. pulse response of chloroform through the USY column with helium carrier) was used to get the initial slope of the isotherms. In the simulation, the GCMC method was used to calculate amounts adsorbed for various conditions. FF parameters were confidently applied. And modified structure model was effective for simulation.

Keywords

Molecular Simulation Grand Canonical Monte Carlo Method High Silica Zeolite Chloroform Adsorption Equilibrium

References

Chihara K, Suzuki M, Kawazoe K, AIChE J., 24, 237 (1978)
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Mellot CF, Davidson AM, Eckert J, Cheetham AK, J. Phys. Chem. B, 102(14), 2530 (1998)