Molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic-rich shales
This study investigates the adsorption behavior of carbon dioxide in organic nanopores with different surface roughness. The nanopores are constructed by sinusoidally corrugating the graphite slit pore walls. By computing the density distributions, adsorption quantities and orientation of carbon dio...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
KeAi Communications Co., Ltd.
2024-01-01
|
| Series: | Unconventional Resources |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S266651902300050X |
| _version_ | 1827582691177922560 |
|---|---|
| author | Jingkai Cui Junyao Bao Shaofeng Ning Bolun Li Wei Deng Xinguo Duan Shiyuan Zhan |
| author_facet | Jingkai Cui Junyao Bao Shaofeng Ning Bolun Li Wei Deng Xinguo Duan Shiyuan Zhan |
| author_sort | Jingkai Cui |
| collection | DOAJ |
| description | This study investigates the adsorption behavior of carbon dioxide in organic nanopores with different surface roughness. The nanopores are constructed by sinusoidally corrugating the graphite slit pore walls. By computing the density distributions, adsorption quantities and orientation of carbon dioxide under various pressure and roughness conditions, we elucidate the impacts of surface roughness on carbon dioxide adsorption in organic nanopores. The Langmuir-Freundlich adsorption model is utilized to fit the isotherms of CO2 adsorption under three different roughness conditions. the results show that increasing surface roughness led to the increase in the adsorption of carbon dioxide, as the relative roughness increased from 0% to 12.92%, the average CO2 adsorption capacity increased by 0.003 mmol/m2. Both the adsorbed layer density and monolayer maximum adsorption capacity increased concurrently with escalating roughness. Moreover, carbon dioxide molecules preferentially aligned parallel to the rough organic surface within the adsorption layer, consistent with the smooth graphitic wall configuration. All simulations, observations, and calculations were performed through grand canonical Monte Carlo (GCMC) simulations. These findings provide insights into the influence of surface roughness on CO2 adsorption, especially in organic nanopores, which has substantial implications for carbon capture and geological sequestration applications. The results could facilitate optimization of strategies for efficient, secure geological CO2 storage. |
| first_indexed | 2024-03-08T22:55:15Z |
| format | Article |
| id | doaj.art-3239931402324b6094a143f1e3e15658 |
| institution | Directory Open Access Journal |
| issn | 2666-5190 |
| language | English |
| last_indexed | 2024-03-08T22:55:15Z |
| publishDate | 2024-01-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Unconventional Resources |
| spelling | doaj.art-3239931402324b6094a143f1e3e156582023-12-16T06:09:18ZengKeAi Communications Co., Ltd.Unconventional Resources2666-51902024-01-014100071Molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic-rich shalesJingkai Cui0Junyao Bao1Shaofeng Ning2Bolun Li3Wei Deng4Xinguo Duan5Shiyuan Zhan6College of Energy, Chengdu University of Technology, Chengdu, 610059, China; State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology, Chengdu, 610059, China; Tianfu Yongxing Laboratory, Chengdu, 610213, ChinaCollege of Energy, Chengdu University of Technology, Chengdu, 610059, China; State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology, Chengdu, 610059, China; Tianfu Yongxing Laboratory, Chengdu, 610213, ChinaCollege of Energy, Chengdu University of Technology, Chengdu, 610059, China; State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology, Chengdu, 610059, China; Tianfu Yongxing Laboratory, Chengdu, 610213, ChinaExperimental Testing Research Institute, PetroChina Xinjiang Oilfield Branch, Karamay, 834000, Xinjiang, ChinaCollege of Energy, Chengdu University of Technology, Chengdu, 610059, ChinaCollege of Energy, Chengdu University of Technology, Chengdu, 610059, ChinaCollege of Energy, Chengdu University of Technology, Chengdu, 610059, China; State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology, Chengdu, 610059, China; Tianfu Yongxing Laboratory, Chengdu, 610213, China; Corresponding author. College of Energy, Chengdu University of Technology, Chengdu, 610059, China.This study investigates the adsorption behavior of carbon dioxide in organic nanopores with different surface roughness. The nanopores are constructed by sinusoidally corrugating the graphite slit pore walls. By computing the density distributions, adsorption quantities and orientation of carbon dioxide under various pressure and roughness conditions, we elucidate the impacts of surface roughness on carbon dioxide adsorption in organic nanopores. The Langmuir-Freundlich adsorption model is utilized to fit the isotherms of CO2 adsorption under three different roughness conditions. the results show that increasing surface roughness led to the increase in the adsorption of carbon dioxide, as the relative roughness increased from 0% to 12.92%, the average CO2 adsorption capacity increased by 0.003 mmol/m2. Both the adsorbed layer density and monolayer maximum adsorption capacity increased concurrently with escalating roughness. Moreover, carbon dioxide molecules preferentially aligned parallel to the rough organic surface within the adsorption layer, consistent with the smooth graphitic wall configuration. All simulations, observations, and calculations were performed through grand canonical Monte Carlo (GCMC) simulations. These findings provide insights into the influence of surface roughness on CO2 adsorption, especially in organic nanopores, which has substantial implications for carbon capture and geological sequestration applications. The results could facilitate optimization of strategies for efficient, secure geological CO2 storage.http://www.sciencedirect.com/science/article/pii/S266651902300050XGCMCCCSShale nanoporesExcess adsorptionSurface roughness |
| spellingShingle | Jingkai Cui Junyao Bao Shaofeng Ning Bolun Li Wei Deng Xinguo Duan Shiyuan Zhan Molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic-rich shales Unconventional Resources GCMC CCS Shale nanopores Excess adsorption Surface roughness |
| title | Molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic-rich shales |
| title_full | Molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic-rich shales |
| title_fullStr | Molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic-rich shales |
| title_full_unstemmed | Molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic-rich shales |
| title_short | Molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic-rich shales |
| title_sort | molecular simulation of the impact of surface roughness on carbon dioxide adsorption in organic rich shales |
| topic | GCMC CCS Shale nanopores Excess adsorption Surface roughness |
| url | http://www.sciencedirect.com/science/article/pii/S266651902300050X |
| work_keys_str_mv | AT jingkaicui molecularsimulationoftheimpactofsurfaceroughnessoncarbondioxideadsorptioninorganicrichshales AT junyaobao molecularsimulationoftheimpactofsurfaceroughnessoncarbondioxideadsorptioninorganicrichshales AT shaofengning molecularsimulationoftheimpactofsurfaceroughnessoncarbondioxideadsorptioninorganicrichshales AT bolunli molecularsimulationoftheimpactofsurfaceroughnessoncarbondioxideadsorptioninorganicrichshales AT weideng molecularsimulationoftheimpactofsurfaceroughnessoncarbondioxideadsorptioninorganicrichshales AT xinguoduan molecularsimulationoftheimpactofsurfaceroughnessoncarbondioxideadsorptioninorganicrichshales AT shiyuanzhan molecularsimulationoftheimpactofsurfaceroughnessoncarbondioxideadsorptioninorganicrichshales |