Bottom-up model of adsorption and transport in multiscale porous media
Author(s)
Ulm, Franz-Josef; Botan, Alexandru; Pellenq, Roland Jm; Coasne, Benoit Alain
DownloadPhysRevE.91.032133.pdf (1.498Mb)
PUBLISHER_POLICY
Publisher Policy
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Terms of use
Metadata
Show full item recordAbstract
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.
Date issued
2015-03Department
Massachusetts Institute of Technology. Department of Civil and Environmental EngineeringJournal
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
ISSN
1539-3755
1550-2376