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Computer Simulations of Diffusion, Adsorption and Reaction of Organic Molecules in Pillared Clays

Published online by Cambridge University Press:  28 February 2011

Muhammad Sahimi ,
Theodore T. Tsotsis  and
Mario L. Occelli
Muhammad Sahimi
Affiliation:
Departmnent of Chemical Engineering, University of Southern California, Los Angeles, California 90089-1211
Theodore T. Tsotsis
Affiliation:
Departmnent of Chemical Engineering, University of Southern California, Los Angeles, California 90089-1211
Mario L. Occelli
Affiliation:
Unocal Science and and Technology Division, Unocal Oil Company of California, P. 0. Box 76, Brea, California 92621
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Abstract

Diffusion and reaction of large organic molecules in pillared clays, a new class of catalysts capable of converting gas oil into transportation fluids, is investigated. We first discuss some recent experimental data and point out the possible difficulties for obtaining accurate data. We, then, discuss a new model for describing diffusion and reaction of large organic molecules in pillared clays. The model employs stochastic and random walk concepts to model the diffusion process, and a dynamic Monte Carlo method for predicting various properties of interest, such as the effective diffusivity of the molecules.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 111: Symposium O – Microstructure and Properties of Catalysts , 1987 , 271
Copyright
Copyright © Materials Research Society 1988

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