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).

Analysis, Diffusion processes, Properties, Structure

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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.

Usage, Observations, Chemical reactions

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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.

Science & research, Industrial Gas Manufacturing, Industrial gases, Carbon Monoxide, Tungsten Compounds, Research, Dissociation, Dissociation reactions, Chemical properties

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