Effect of strain on gas adsorption in tight gas carbonates: A DFT study
<p dir="ltr">The geometrical properties of the reservoir rocks are usually affected by natural thermodynamics or environmental changes. These factors may modify the distribution and the amount of gas in place in the reservoir. To address these properties, we conduct density functiona...
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| مؤلفون آخرون: | , , , |
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2021
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| _version_ | 1864513557870149632 |
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| author | Elkhansa Elbashier (14152815) |
| author2 | Ibnelwaleed Hussein (17058087) Giuliano Carchini (1722994) Ahmad Sakhaee Pour (17058090) Golibjon R. Berdiyorov (4414261) |
| author2_role | author author author author |
| author_facet | Elkhansa Elbashier (14152815) Ibnelwaleed Hussein (17058087) Giuliano Carchini (1722994) Ahmad Sakhaee Pour (17058090) Golibjon R. Berdiyorov (4414261) |
| author_role | author |
| dc.creator.none.fl_str_mv | Elkhansa Elbashier (14152815) Ibnelwaleed Hussein (17058087) Giuliano Carchini (1722994) Ahmad Sakhaee Pour (17058090) Golibjon R. Berdiyorov (4414261) |
| dc.date.none.fl_str_mv | 2021-02-15T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.commatsci.2020.110186 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Effect_of_strain_on_gas_adsorption_in_tight_gas_carbonates_A_DFT_study/24210708 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Resources engineering and extractive metallurgy Mathematical sciences Mathematical physics Tight gas reservoir Gas adsorption Density functional theory (DFT) Carbonate reservoir Strain effects Ultimate recovery |
| dc.title.none.fl_str_mv | Effect of strain on gas adsorption in tight gas carbonates: A DFT study |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">The geometrical properties of the reservoir rocks are usually affected by natural thermodynamics or environmental changes. These factors may modify the distribution and the amount of gas in place in the reservoir. To address these properties, we conduct density functional theory calculations to study the effect of strain on the adsorption of natural gas components, such as CH<sub>4</sub>, CO<sub>2</sub>, C<sub>2</sub>H<sub>6,</sub> and N<sub>2</sub> in tight-gas carbonate reservoirs, which are represented by calcite (104). The simulation results show that, regardless of the strain value (-3% to 3%), all considered gas species are physiosorbed on the surface of a carbonate reservoir with the largest the adsorption energy, (<i>E</i><sub>ads</sub>) for CO<sub>2</sub> molecules. In addition to their weak interaction with the surface, CH<sub>4</sub> molecules show no particular trend in terms of adsorption for the considered values of the applied strain. The effect of strain becomes more pronounced in the case of CO<sub>2</sub> and C<sub>2</sub>H<sub>6</sub> molecules. For example, depending on the concentration of the molecules, the <i>E</i><sub>ads</sub> per molecule can be increased by more than 25% by applying tensile strain. These findings can be useful for determining the estimated ultimate recovery in carbonaceous tight gas reservoirs by quantifying the geomechanical effects on the adsorbed gas.</p><h2>Other Information</h2><p dir="ltr">Published in: Computational Materials Science<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.commatsci.2020.110186" target="_blank">https://dx.doi.org/10.1016/j.commatsci.2020.110186</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_baa28d9ff5d3ffb993c10e29fe729d0a |
| identifier_str_mv | 10.1016/j.commatsci.2020.110186 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24210708 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Effect of strain on gas adsorption in tight gas carbonates: A DFT studyElkhansa Elbashier (14152815)Ibnelwaleed Hussein (17058087)Giuliano Carchini (1722994)Ahmad Sakhaee Pour (17058090)Golibjon R. Berdiyorov (4414261)EngineeringResources engineering and extractive metallurgyMathematical sciencesMathematical physicsTight gas reservoirGas adsorptionDensity functional theory (DFT)Carbonate reservoirStrain effectsUltimate recovery<p dir="ltr">The geometrical properties of the reservoir rocks are usually affected by natural thermodynamics or environmental changes. These factors may modify the distribution and the amount of gas in place in the reservoir. To address these properties, we conduct density functional theory calculations to study the effect of strain on the adsorption of natural gas components, such as CH<sub>4</sub>, CO<sub>2</sub>, C<sub>2</sub>H<sub>6,</sub> and N<sub>2</sub> in tight-gas carbonate reservoirs, which are represented by calcite (104). The simulation results show that, regardless of the strain value (-3% to 3%), all considered gas species are physiosorbed on the surface of a carbonate reservoir with the largest the adsorption energy, (<i>E</i><sub>ads</sub>) for CO<sub>2</sub> molecules. In addition to their weak interaction with the surface, CH<sub>4</sub> molecules show no particular trend in terms of adsorption for the considered values of the applied strain. The effect of strain becomes more pronounced in the case of CO<sub>2</sub> and C<sub>2</sub>H<sub>6</sub> molecules. For example, depending on the concentration of the molecules, the <i>E</i><sub>ads</sub> per molecule can be increased by more than 25% by applying tensile strain. These findings can be useful for determining the estimated ultimate recovery in carbonaceous tight gas reservoirs by quantifying the geomechanical effects on the adsorbed gas.</p><h2>Other Information</h2><p dir="ltr">Published in: Computational Materials Science<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.commatsci.2020.110186" target="_blank">https://dx.doi.org/10.1016/j.commatsci.2020.110186</a></p>2021-02-15T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.commatsci.2020.110186https://figshare.com/articles/journal_contribution/Effect_of_strain_on_gas_adsorption_in_tight_gas_carbonates_A_DFT_study/24210708CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/242107082021-02-15T00:00:00Z |
| spellingShingle | Effect of strain on gas adsorption in tight gas carbonates: A DFT study Elkhansa Elbashier (14152815) Engineering Resources engineering and extractive metallurgy Mathematical sciences Mathematical physics Tight gas reservoir Gas adsorption Density functional theory (DFT) Carbonate reservoir Strain effects Ultimate recovery |
| status_str | publishedVersion |
| title | Effect of strain on gas adsorption in tight gas carbonates: A DFT study |
| title_full | Effect of strain on gas adsorption in tight gas carbonates: A DFT study |
| title_fullStr | Effect of strain on gas adsorption in tight gas carbonates: A DFT study |
| title_full_unstemmed | Effect of strain on gas adsorption in tight gas carbonates: A DFT study |
| title_short | Effect of strain on gas adsorption in tight gas carbonates: A DFT study |
| title_sort | Effect of strain on gas adsorption in tight gas carbonates: A DFT study |
| topic | Engineering Resources engineering and extractive metallurgy Mathematical sciences Mathematical physics Tight gas reservoir Gas adsorption Density functional theory (DFT) Carbonate reservoir Strain effects Ultimate recovery |