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Molecular Simulation of Adsorption of Simple Gases in Aluminophosphates and Pillared Clays

Published online by Cambridge University Press:  15 February 2011

Roger Cracknell ,
Carolyn A Koh ,
Stephen M Thompson  and
Keith E Gubbins
Roger Cracknell
Affiliation:
Cornell University School of Chemical Engineering, Ithaca NY 14853
Carolyn A Koh
Affiliation:
Cornell University School of Chemical Engineering, Ithaca NY 14853
Stephen M Thompson
Affiliation:
Cornell University School of Chemical Engineering, Ithaca NY 14853
Keith E Gubbins
Affiliation:
Cornell University School of Chemical Engineering, Ithaca NY 14853
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Abstract

We report Grand Canonical Monte Carlo (GCMC) simulation studies of the adsorption and heat of adsorption of simple inert gases in two model microporous materials: aluminophosphates (AℓPO4-5, AℓPO4-8 and VPI-5) and alumina-pillared clays. The intermolecular potentials are spherical Lennard-Jones for both the fluid-fluid and fluid-solid interactions; both structured and structureless walls are considered. For argon in VPI-5 and AℓPO4-5 we find qualitative agreement with experiment, but the predicted maximum adsorption is about 20% higher than that obtained experimentally; possible reasons for this discrepancy are discussed. For the pillared clays we find a first order phase transition below some critical pillar density. This finding seems to be in qualitative agreement with existing experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 290: Symposium N – Dynamics in Small Confining Systems , 1992 , 135
Copyright
Copyright © Materials Research Society 1993

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