Predictive assessment of surface resistances in zeolite membranes using atomically detailed models
Article Abstract:
A study was carried out to determine the diffusive transport of molecules through nanoporous membranes by both intracrystalline diffusion and mass transport resistances associated with entering and leaving the membrane material. This study introduces an approximate method that uses information only from equilibrium MD simulations, which avoids the significant computational expense associated with dual control volume grand canonical molecular dynamics (DCV-GCMD).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Direct test of the Darken approximation for molecular diffusion in zeolites using equilibrium molecular dynamics
Article Abstract:
Equilibrium molecular dynamics can be used to directly compute anisotropic transport diffusivities for atomistic models of molecules diffusing in zeolites. Deviations from the so-called Darken approximation over a wide range of loadings and temperatures are documented.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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First principles study of adsorption and dissociation of CO on W(111)
Article Abstract:
The density functional theory is used to study the adsorption and dissociation of carbon monoxide on the W(111) surface. The studies reveal that CO dissociation is a self-poisoning process, as the C atoms locks further dissociation of CO on the surface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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