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Molecular Simulations of Pore Diffusion in Zeolites

Published online by Cambridge University Press:  10 February 2011

P.I. Pohl ,
D.K. Fisler  and
T.M. Nenoff
P.I. Pohl
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185
D.K. Fisler
Affiliation:
Center for Micro-engineered Materials, University of NM, Albuquerque, NM 87106
T.M. Nenoff
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185
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Abstract

A combination of molecular dynamics and energy barrier mapping has been used to study diffusion of xylene gas molecules in silica zeolites. Rigid ion models were created for silicalite phases and the energy barriers to xylene permeation by pore diffusion were mapped using constrained steps and energy minimization. Zeolite ZSM-5 proved to exhibit the desirable properties of a high degree of selectivity while retaining a high permeability to p-xylene. The model zeolite was then minimized with various cation dopants using a shell model to mimic ionic polarization, and changes in cell size and energy surface were examined. Long term molecular dynamics simulations showed an increased diffusion rate for the structures doped with cations of larger ionic size.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 527: Symposium Z – Diffusion Mechanisms in Crystalline Materials , 1998 , 491
Copyright
Copyright © Materials Research Society 1998

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References

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