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Bottom-up model of adsorption and transport in multiscale porous media.

TitleBottom-up model of adsorption and transport in multiscale porous media.
Publication TypeJournal Article
Year of Publication2015
AuthorsBotan A, Ulm F-J, Pellenq RJean-Marc, Coasne BA
JournalPhys Rev E Stat Nonlin Soft Matter Phys
Volume91
Issue3
PaginationArticle Number: 032133
Date PublishedMar-20-2015
ISSN1550-2376
Abstract

We develop a model of transport in multiscale porous media which accounts for adsorption in the different porosity scales. This model employs statistical mechanics to upscale molecular simulation and describe adsorption and transport at larger time and length scales. Using atom-scale simulations, which capture the changes in adsorption and transport with temperature, pressure, pore size, etc., this approach does not assume any adsorption or flow type. Moreover, by relating the local chemical potential μ(r) and density ρ(r), the present model accounts for adsorption effects and possible changes in the confined fluid state upon transport. This model constitutes a bottom-up framework of adsorption and transport in multiscale materials as it (1) describes the adsorption-transport interplay, (2) accounts for the hydrodynamics breakdown at the nm scale, and (3) is multiscale.

 

 

 

 

 

 

 

DOI10.1103/PhysRevE.91.032133
Alternate JournalPhys Rev E Stat Nonlin Soft Matter Phys
Full Text
PubMed ID25871080
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