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Computer Simulation of Diffusion and Adsorption in Pillared Clays

Published online by Cambridge University Press:  15 February 2011

Xiaohua YI,
Muhammad Sahimi and
Katherine S. Shing
Xiaohua YI
Affiliation:
Department of Chemical Engineering, University of Southern California, Los Angeles,CA 90089-1211
Muhammad Sahimi
Affiliation:
Department of Chemical Engineering, University of Southern California, Los Angeles,CA 90089-1211
Katherine S. Shing
Affiliation:
Department of Chemical Engineering, University of Southern California, Los Angeles,CA 90089-1211
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Abstract

We developed a model to describe the morphology and energetics of pillared clays. Grand- Canonical Ensemble Monte Carlo and Molecular Dynamics simulations are used to study diffusion and adsorption of finite-size molecules in such systems, and the effect of various factors on these processes is investigated.

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References

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