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Interfacial Adsorption Kinetics of Methane in Microporous Kerogen

Runxi Wang, Saikat Datta Orcid Logo, Jun Li, Saad F. K. Al-Afnan Orcid Logo, Livio Gibelli, Matthew K. Borg Orcid Logo

Langmuir, Volume: 39, Issue: 10, Pages: 3742 - 3751

Swansea University Author: Saikat Datta Orcid Logo

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DOI (Published version): 10.1021/acs.langmuir.2c03485

Abstract

Rapid declines in unconventional shale production arise from the poorly understood interplay between gas transport and adsorption processes in microporous organic rock. Here, we use high-fidelity molecular dynamics (MD) simulations to resolve the time-varying adsorption of methane gas in realistic o...

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Published in: Langmuir
ISSN: 0743-7463 1520-5827
Published: American Chemical Society (ACS) 2023
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URI: https://cronfa.swan.ac.uk/Record/cronfa69379
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The kerogen samples derive from various geological shale fields with porosities ranging between 20% and 50%. We propose a kinetics sorption model based on a generalized solution of diffusive transport inside a nanopore to describe the adsorption kinetics in kerogen, which gives excellent fits with all our MD results, and we demonstrate it scales with the square of the length of kerogen. The MD adsorption time constants for all samples are compared with a simplified theoretical model, which we derive from the Langmuir isotherm for adsorption capacitance and the free-volume theory for steady, highly confined bulk transport. While the agreement with the MD results is qualitatively very good, it reveals that, in the limit of low porosity, the diffusive transport term dominates the characteristic time scale of adsorption, while the adsorption capacitance becomes important for higher pressures. This work provides the first data set for adsorption kinetics of methane in kerogen, a validated model to accurately describe this process, and a qualitative model that links adsorption capacitance and transport with the adsorption kinetics. Furthermore, this work paves the way to upscale interfacial adsorption processes to the next scale of gas transport simulations in mesopores and macropores of shale reservoirs.</abstract><type>Journal Article</type><journal>Langmuir</journal><volume>39</volume><journalNumber>10</journalNumber><paginationStart>3742</paginationStart><paginationEnd>3751</paginationEnd><publisher>American Chemical Society (ACS)</publisher><placeOfPublication/><isbnPrint/><isbnElectronic/><issnPrint>0743-7463</issnPrint><issnElectronic>1520-5827</issnElectronic><keywords/><publishedDay>14</publishedDay><publishedMonth>3</publishedMonth><publishedYear>2023</publishedYear><publishedDate>2023-03-14</publishedDate><doi>10.1021/acs.langmuir.2c03485</doi><url/><notes/><college>COLLEGE NANME</college><department>Aerospace, Civil, Electrical, and Mechanical Engineering</department><CollegeCode>COLLEGE CODE</CollegeCode><DepartmentCode>ACEM</DepartmentCode><institution>Swansea University</institution><apcterm>Another institution paid the OA fee</apcterm><funders>The authors would like to thank Colin Bousige (and co-workers) for providing us the kerogen structures used in this work. This work was financial supported by King Fahd University of Petroleum and Minerals (KFUPM), Saudi Arabia. All MD simulations were run on ARCHER2, the UK&#x2019;s national supercomputing service. M.K.B. and L.G. are thankful for the support from the Engineering and Physical Sciences Research Council (EP/N016602/1, EP/R007438/1, and EP/V012002/1). 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spelling 2025-06-18T11:19:21.7167597 v2 69379 2025-05-01 Interfacial Adsorption Kinetics of Methane in Microporous Kerogen 9bd04065d05a966dd173d2f247b2b47f 0000-0001-8962-2145 Saikat Datta Saikat Datta true false 2025-05-01 ACEM Rapid declines in unconventional shale production arise from the poorly understood interplay between gas transport and adsorption processes in microporous organic rock. Here, we use high-fidelity molecular dynamics (MD) simulations to resolve the time-varying adsorption of methane gas in realistic organic rock samples, known as kerogen. The kerogen samples derive from various geological shale fields with porosities ranging between 20% and 50%. We propose a kinetics sorption model based on a generalized solution of diffusive transport inside a nanopore to describe the adsorption kinetics in kerogen, which gives excellent fits with all our MD results, and we demonstrate it scales with the square of the length of kerogen. The MD adsorption time constants for all samples are compared with a simplified theoretical model, which we derive from the Langmuir isotherm for adsorption capacitance and the free-volume theory for steady, highly confined bulk transport. While the agreement with the MD results is qualitatively very good, it reveals that, in the limit of low porosity, the diffusive transport term dominates the characteristic time scale of adsorption, while the adsorption capacitance becomes important for higher pressures. This work provides the first data set for adsorption kinetics of methane in kerogen, a validated model to accurately describe this process, and a qualitative model that links adsorption capacitance and transport with the adsorption kinetics. Furthermore, this work paves the way to upscale interfacial adsorption processes to the next scale of gas transport simulations in mesopores and macropores of shale reservoirs. Journal Article Langmuir 39 10 3742 3751 American Chemical Society (ACS) 0743-7463 1520-5827 14 3 2023 2023-03-14 10.1021/acs.langmuir.2c03485 COLLEGE NANME Aerospace, Civil, Electrical, and Mechanical Engineering COLLEGE CODE ACEM Swansea University Another institution paid the OA fee The authors would like to thank Colin Bousige (and co-workers) for providing us the kerogen structures used in this work. This work was financial supported by King Fahd University of Petroleum and Minerals (KFUPM), Saudi Arabia. All MD simulations were run on ARCHER2, the UK’s national supercomputing service. M.K.B. and L.G. are thankful for the support from the Engineering and Physical Sciences Research Council (EP/N016602/1, EP/R007438/1, and EP/V012002/1). For the purpose of open access, the author has applied a CC BY public copyright license to any Author Accepted Manuscript version arising from this submission. 2025-06-18T11:19:21.7167597 2025-05-01T09:23:48.8265656 Faculty of Science and Engineering School of Engineering and Applied Sciences - Chemical Engineering Runxi Wang 1 Saikat Datta 0000-0001-8962-2145 2 Jun Li 3 Saad F. K. Al-Afnan 0000-0001-9124-8340 4 Livio Gibelli 5 Matthew K. Borg 0000-0002-7740-1932 6 69379__34264__15d884a75ce349e2a4c25bf4f2b5b7ae.pdf 69379.VOR.pdf 2025-05-13T16:19:19.0489668 Output 7067931 application/pdf Version of Record true Distributed under the terms of a CC-BY licence. true eng https://creativecommons.org/licenses/by/4.0/
title Interfacial Adsorption Kinetics of Methane in Microporous Kerogen
spellingShingle Interfacial Adsorption Kinetics of Methane in Microporous Kerogen
Saikat Datta
title_short Interfacial Adsorption Kinetics of Methane in Microporous Kerogen
title_full Interfacial Adsorption Kinetics of Methane in Microporous Kerogen
title_fullStr Interfacial Adsorption Kinetics of Methane in Microporous Kerogen
title_full_unstemmed Interfacial Adsorption Kinetics of Methane in Microporous Kerogen
title_sort Interfacial Adsorption Kinetics of Methane in Microporous Kerogen
author_id_str_mv 9bd04065d05a966dd173d2f247b2b47f
author_id_fullname_str_mv 9bd04065d05a966dd173d2f247b2b47f_***_Saikat Datta
author Saikat Datta
author2 Runxi Wang
Saikat Datta
Jun Li
Saad F. K. Al-Afnan
Livio Gibelli
Matthew K. Borg
format Journal article
container_title Langmuir
container_volume 39
container_issue 10
container_start_page 3742
publishDate 2023
institution Swansea University
issn 0743-7463
1520-5827
doi_str_mv 10.1021/acs.langmuir.2c03485
publisher American Chemical Society (ACS)
college_str Faculty of Science and Engineering
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hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Chemical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Chemical Engineering
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description Rapid declines in unconventional shale production arise from the poorly understood interplay between gas transport and adsorption processes in microporous organic rock. Here, we use high-fidelity molecular dynamics (MD) simulations to resolve the time-varying adsorption of methane gas in realistic organic rock samples, known as kerogen. The kerogen samples derive from various geological shale fields with porosities ranging between 20% and 50%. We propose a kinetics sorption model based on a generalized solution of diffusive transport inside a nanopore to describe the adsorption kinetics in kerogen, which gives excellent fits with all our MD results, and we demonstrate it scales with the square of the length of kerogen. The MD adsorption time constants for all samples are compared with a simplified theoretical model, which we derive from the Langmuir isotherm for adsorption capacitance and the free-volume theory for steady, highly confined bulk transport. While the agreement with the MD results is qualitatively very good, it reveals that, in the limit of low porosity, the diffusive transport term dominates the characteristic time scale of adsorption, while the adsorption capacitance becomes important for higher pressures. This work provides the first data set for adsorption kinetics of methane in kerogen, a validated model to accurately describe this process, and a qualitative model that links adsorption capacitance and transport with the adsorption kinetics. Furthermore, this work paves the way to upscale interfacial adsorption processes to the next scale of gas transport simulations in mesopores and macropores of shale reservoirs.
published_date 2023-03-14T05:23:46Z
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