Bottom-up model of adsorption and transport in multiscale porous media
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, wh...
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| Format: | Article |
| Language: | English |
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American Physical Society
2015
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| Online Access: | http://hdl.handle.net/1721.1/96427 https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5559-4190 |
| _version_ | 1826205110244474880 |
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| author | Ulm, Franz-Josef Botan, Alexandru Pellenq, Roland Jm Coasne, Benoit Alain |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Ulm, Franz-Josef Botan, Alexandru Pellenq, Roland Jm Coasne, Benoit Alain |
| author_sort | Ulm, Franz-Josef |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T13:07:12Z |
| format | Article |
| id | mit-1721.1/96427 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T13:07:12Z |
| publishDate | 2015 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/964272022-09-28T12:05:17Z Bottom-up model of adsorption and transport in multiscale porous media Ulm, Franz-Josef Botan, Alexandru Pellenq, Roland Jm Coasne, Benoit Alain Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Botan, Alexandru Ulm, Franz-Josef Pellenq, Roland Jm Coasne, Benoit Alain 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. France. Investissements d'avenir (ICoME2/ANR-11-LABX-0053) France. Investissements d'avenir (A*NUDEX/ANR-11-IDEX-0001-02) Schlumberger Foundation Shell Oil Company 2015-04-07T20:27:30Z 2015-04-07T20:27:30Z 2015-03 2014-06 2015-03-20T22:00:05Z Article http://purl.org/eprint/type/JournalArticle 1539-3755 1550-2376 http://hdl.handle.net/1721.1/96427 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 https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5559-4190 en http://dx.doi.org/10.1103/PhysRevE.91.032133 Physical Review E 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. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Ulm, Franz-Josef Botan, Alexandru Pellenq, Roland Jm Coasne, Benoit Alain Bottom-up model of adsorption and transport in multiscale porous media |
| title | Bottom-up model of adsorption and transport in multiscale porous media |
| title_full | Bottom-up model of adsorption and transport in multiscale porous media |
| title_fullStr | Bottom-up model of adsorption and transport in multiscale porous media |
| title_full_unstemmed | Bottom-up model of adsorption and transport in multiscale porous media |
| title_short | Bottom-up model of adsorption and transport in multiscale porous media |
| title_sort | bottom up model of adsorption and transport in multiscale porous media |
| url | http://hdl.handle.net/1721.1/96427 https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5559-4190 |
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