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Molecular Dynamics of Alkanes in Faujasite Zeolites

Published online by Cambridge University Press:  10 February 2011

L. A. Clark ,
G. T. Ye ,
A. Gupta ,
L. L. Hall  and
R. Q. Snurr
L. A. Clark
Affiliation:
Department of Chemical Engineering, Northwestern University, Evanston, IL 60208
G. T. Ye
Affiliation:
Department of Chemical Engineering, Northwestern University, Evanston, IL 60208
A. Gupta
Affiliation:
Department of Chemical Engineering, Northwestern University, Evanston, IL 60208
L. L. Hall
Affiliation:
Department of Chemical Engineering, Northwestern University, Evanston, IL 60208
R. Q. Snurr
Affiliation:
Department of Chemical Engineering, Northwestern University, Evanston, IL 60208
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Abstract

Molecular dynamics simulations of C1 through C14 n-alkanes have been used to elucidate diffusion mechanisms in siliceous faujasite zeolites. Additional simulations of the bulk liquids were conducted to compare the liquid and adsorbed phases. Macroscopic quantities, such as heats of adsorption, diffusivities, and activation energies, were calculated and compare well with experimental values. In addition, the simulations provide detailed information about the mechanisms of alkane diffusion in the confined pores of faujasite.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 543: Symposium W – Dynamics in Small Confining Systems IV , 1998 , 145
Copyright
Copyright © Materials Research Society 1999

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