Van Hove function for diffusion in zeolites
Article Abstract:
A study was conducted to determine an approximation for the self-part of the van Hove function. The self-part of the function was obtained by MD simulation for the diffusion of methane in ZK4 and silicalite. The intermediate scattering function was then realized by Fourier transform in space of the van Hove function. Findings indicated that Fourier transform in yield generates the dynamic structure factor which can be examined against quasi-elastic neutron results.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Molecular dynamics simulation of n-butane-methane mixtures in silicalite
Article Abstract:
A study was conducted to analyze the transport of n-butane-methane mixtures in the zeolite silicalite. Long molecular dynamics simulations were utilized to compute the diffusion tensor components for both species over a range of loadings and compositions. Experimental results indicated that n-butane molecules are forced to populate preferentially the gauche conformation during high methane concentrations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Dynamics of n-butane-methane mixtures in silicalite, using quasielastic neutron scattering and molecular dynamics simulations
Article Abstract:
An investigation of the transport of n-butane-methane mixtures in the zeolite silicalite is presented. It was confirmed that diffusion arises through successive jumps between the interiors of adjacent channel segments.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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