Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations
<p dir="ltr">Underground porous formations offer promising potential for hydrogen (H<sub>2</sub>) and carbon dioxide (CO<sub>2</sub>) storage, aiding the energy transition and decarbonization goals. Effective underground hydrogen storage (UHS) depends on selec...
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2025
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| _version_ | 1864513539900702720 |
|---|---|
| author | Alankaa Al-Harbi (22137029) |
| author2 | Safwat Abdel-Azeim (153436) Mohammed Saad (13955775) Mohammed Al-Marri (18808063) Golibjon Berdiyorov (6325997) Abdulkarem Amhamed (14778130) Ibnelwaleed A. Hussein (5535953) |
| author2_role | author author author author author author |
| author_facet | Alankaa Al-Harbi (22137029) Safwat Abdel-Azeim (153436) Mohammed Saad (13955775) Mohammed Al-Marri (18808063) Golibjon Berdiyorov (6325997) Abdulkarem Amhamed (14778130) Ibnelwaleed A. Hussein (5535953) |
| author_role | author |
| dc.creator.none.fl_str_mv | Alankaa Al-Harbi (22137029) Safwat Abdel-Azeim (153436) Mohammed Saad (13955775) Mohammed Al-Marri (18808063) Golibjon Berdiyorov (6325997) Abdulkarem Amhamed (14778130) Ibnelwaleed A. Hussein (5535953) |
| dc.date.none.fl_str_mv | 2025-09-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.ijhydene.2025.151214 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Adsorption_and_diffusion_behavior_of_pure_H_sub_2_sub_and_H_sub_2_sub_CO_sub_2_sub_H_sub_2_sub_CH_sub_4_sub_mixtures_in_sandstone-rich_clay_shale_reservoirs_Insights_from_molecular_dynamics_simulations/30135403 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Earth sciences Geochemistry Engineering Materials engineering Resources engineering and extractive metallurgy Underground hydrogen storage Cushion gas Molecular dynamics Hydrogen diffusion Kaolinite Silica nanopores |
| dc.title.none.fl_str_mv | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Underground porous formations offer promising potential for hydrogen (H<sub>2</sub>) and carbon dioxide (CO<sub>2</sub>) storage, aiding the energy transition and decarbonization goals. Effective underground hydrogen storage (UHS) depends on selecting an appropriate cushion gas, typically CO<sub>2</sub> or methane (CH<sub>4</sub>), to control pressure, minimize H<sub>2</sub> loss, and enhance injectivity and productivity. This study uses molecular dynamics simulations to analyze the adsorption and diffusion behaviors of pure H<sub>2</sub> and H<sub>2</sub>/CH<sub>4</sub> and H<sub>2</sub>/CO<sub>2</sub> mixtures in slit nanopores of kaolinite and silica with different surface morphologies under subsurface conditions. Kaolinite exhibited the lowest H<sub>2</sub> diffusivity due to higher surface adsorption and interfacial gas density on its hydrophobic surface. In contrast, the Q<sup>2</sup> silica morphology (ionized with Na and OH) showed reduced interfacial density and adsorption, enabling higher H<sub>2</sub> diffusivity. CO<sub>2</sub> had the strongest surface affinity and served as a more effective diffusion barrier than CH<sub>4</sub> with 25 % cushion gas significantly reduced H<sub>2</sub> mobility. Overall, kaolinite-rich caprocks offer better sealing efficiency, while silica-rich formations (resembling Q<sup>4</sup> topology) may favor hydrogen accessibility and recovery during injection and production phases. These results underscore the influence of mineral type and cushion gas on hydrogen transport and confinement. Integrating these molecular-level insights with pore- and reservoir-scale models is essential for optimizing hydrogen recovery and ensuring long-term sealing in UHS operations.</p><h2>Other Information</h2><p dir="ltr">Published in: International Journal of Hydrogen Energy<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.ijhydene.2025.151214" target="_blank">https://dx.doi.org/10.1016/j.ijhydene.2025.151214</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_1c0999fd2c47e4599e54f31c29f1e4a2 |
| identifier_str_mv | 10.1016/j.ijhydene.2025.151214 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/30135403 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulationsAlankaa Al-Harbi (22137029)Safwat Abdel-Azeim (153436)Mohammed Saad (13955775)Mohammed Al-Marri (18808063)Golibjon Berdiyorov (6325997)Abdulkarem Amhamed (14778130)Ibnelwaleed A. Hussein (5535953)Earth sciencesGeochemistryEngineeringMaterials engineeringResources engineering and extractive metallurgyUnderground hydrogen storageCushion gasMolecular dynamicsHydrogen diffusionKaoliniteSilica nanopores<p dir="ltr">Underground porous formations offer promising potential for hydrogen (H<sub>2</sub>) and carbon dioxide (CO<sub>2</sub>) storage, aiding the energy transition and decarbonization goals. Effective underground hydrogen storage (UHS) depends on selecting an appropriate cushion gas, typically CO<sub>2</sub> or methane (CH<sub>4</sub>), to control pressure, minimize H<sub>2</sub> loss, and enhance injectivity and productivity. This study uses molecular dynamics simulations to analyze the adsorption and diffusion behaviors of pure H<sub>2</sub> and H<sub>2</sub>/CH<sub>4</sub> and H<sub>2</sub>/CO<sub>2</sub> mixtures in slit nanopores of kaolinite and silica with different surface morphologies under subsurface conditions. Kaolinite exhibited the lowest H<sub>2</sub> diffusivity due to higher surface adsorption and interfacial gas density on its hydrophobic surface. In contrast, the Q<sup>2</sup> silica morphology (ionized with Na and OH) showed reduced interfacial density and adsorption, enabling higher H<sub>2</sub> diffusivity. CO<sub>2</sub> had the strongest surface affinity and served as a more effective diffusion barrier than CH<sub>4</sub> with 25 % cushion gas significantly reduced H<sub>2</sub> mobility. Overall, kaolinite-rich caprocks offer better sealing efficiency, while silica-rich formations (resembling Q<sup>4</sup> topology) may favor hydrogen accessibility and recovery during injection and production phases. These results underscore the influence of mineral type and cushion gas on hydrogen transport and confinement. Integrating these molecular-level insights with pore- and reservoir-scale models is essential for optimizing hydrogen recovery and ensuring long-term sealing in UHS operations.</p><h2>Other Information</h2><p dir="ltr">Published in: International Journal of Hydrogen Energy<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.ijhydene.2025.151214" target="_blank">https://dx.doi.org/10.1016/j.ijhydene.2025.151214</a></p>2025-09-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.ijhydene.2025.151214https://figshare.com/articles/journal_contribution/Adsorption_and_diffusion_behavior_of_pure_H_sub_2_sub_and_H_sub_2_sub_CO_sub_2_sub_H_sub_2_sub_CH_sub_4_sub_mixtures_in_sandstone-rich_clay_shale_reservoirs_Insights_from_molecular_dynamics_simulations/30135403CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/301354032025-09-01T00:00:00Z |
| spellingShingle | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations Alankaa Al-Harbi (22137029) Earth sciences Geochemistry Engineering Materials engineering Resources engineering and extractive metallurgy Underground hydrogen storage Cushion gas Molecular dynamics Hydrogen diffusion Kaolinite Silica nanopores |
| status_str | publishedVersion |
| title | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations |
| title_full | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations |
| title_fullStr | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations |
| title_full_unstemmed | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations |
| title_short | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations |
| title_sort | Adsorption and diffusion behavior of pure H<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub>, H<sub>2</sub>/CH<sub>4</sub> mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations |
| topic | Earth sciences Geochemistry Engineering Materials engineering Resources engineering and extractive metallurgy Underground hydrogen storage Cushion gas Molecular dynamics Hydrogen diffusion Kaolinite Silica nanopores |