Bottom-up model of adsorption and transport in multiscale porous media
Name
PhysRevE.91.032133.pdf
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1.5 MB
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Adobe PDF
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Author(s)
Ulm, Franz-Josef
Botan, Alexandru
Pellenq, Roland Jm
Coasne, Benoit Alain
Date Issued
March 2015
Journal
Physical Review E
Publisher
American Physical Society
Citation
Boţan, Alexandru, Franz-Josef Ulm, Roland J.-M. Pellenq, and Benoit Coasne. “Bottom-up Model of Adsorption and Transport in Multiscale Porous Media.” Phys. Rev. E 91, no. 3 (March 2015). © 2015 American Physical Society
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevE.91.032133
