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HERO ID
7736517
Reference Type
Journal Article
Title
Kinetic Monte Carlo study of binary diffusion in silicalite
Author(s)
Laloue, N; Laroche, C; Jobic, H; Methivier, A
Year
2007
Is Peer Reviewed?
Yes
Journal
Adsorption
ISSN:
0929-5607
EISSN:
1572-8757
Publisher
SPRINGER
Location
NEW YORK
Volume
13
Issue
5-6
Page Numbers
491-500
Language
English
DOI
10.1007/s10450-007-9067-8
Web of Science Id
WOS:000251307200009
Abstract
We report a Kinetic Monte Carlo (KMC) study of the diffusion of linear n-hexane (nC6) and 2,2-dimethylbutane (22DMB) mixture in zeolite silicalite. We first investigated the loading dependences of single component self- and corrected diffusivities of nC6 at 300 K. Anisotropic transition rates are implemented to account for the distribution of the molecules within the zeolite framework. Repulsive guest-guest interactions are modeled using the parameter introduced by Reed and Ehrlich (Surf. Sci. 102:588-601, 1981). The results are in good agreement with recent experimental Quasi Elastic Neutron Scattering data of Jobic et al. (J. Phys. Chem. B 110:2195-2201, 2006), although the influence of the adsorption isotherm inflection is not reproduced. The binary diffusion study of nC6/22DMB mixtures was performed by implementing the nC6 transition rates used for the single component study while 22DMB molecules propagate via intersection-intersection hops. This KMC model allows for different saturation capacities and accounts for interactions between molecules by introducing f ij parameters. Results show the large impact of guest-guest interactions between nC6 and 22DMB on both self- and corrected diffusivities of the two components. Molecule-size effects are found to be predominant near 22DMB saturation capacity. Acceleration/deceleration effects already described in the literature are confirmed. © 2007 Springer Science+Business Media, LLC.
Keywords
molecular modeling; separation; zeolite; kinetics; diffusion coefficient
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