Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations
<p dir="ltr">Molecular dynamics simulations are used to study the transport of CO<sub>2</sub> , H<sub>2</sub>S and CH<sub>4</sub> molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability c...
محفوظ في:
| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | , |
| منشور في: |
2019
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| الموضوعات: | |
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إضافة وسم
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| _version_ | 1864513524009533440 |
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| author | Abdukarem Amhamed (14603357) |
| author2 | Mert Atilhan (1272906) Golibjon Berdiyorov (6325997) |
| author2_role | author author |
| author_facet | Abdukarem Amhamed (14603357) Mert Atilhan (1272906) Golibjon Berdiyorov (6325997) |
| author_role | author |
| dc.creator.none.fl_str_mv | Abdukarem Amhamed (14603357) Mert Atilhan (1272906) Golibjon Berdiyorov (6325997) |
| dc.date.none.fl_str_mv | 2019-05-27T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.3390/molecules24102014 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Permeabilities_of_CO_sub_2_sub_H_sub_2_sub_S_and_CH_sub_4_sub_through_Choline-Based_Ionic_Liquids_Atomistic-Scale_Simulations/25348261 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biomedical and clinical sciences Pharmacology and pharmaceutical sciences Chemical sciences Analytical chemistry Organic chemistry Theoretical and computational chemistry ionic liquid gas separation molecular dynamics |
| dc.title.none.fl_str_mv | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Molecular dynamics simulations are used to study the transport of CO<sub>2</sub> , H<sub>2</sub>S and CH<sub>4</sub> molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH<sub>4</sub> , whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO<sub>2</sub> /CH<sub>4</sub> and H<sub>2</sub>S/CH<sub>4</sub> selectivity was estimated to be more than 10<sup>4</sup> and 10<sup>5</sup> , respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.</p><p><br></p><h2>Other Information</h2><p dir="ltr">Published in: Molecules<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/molecules24102014" target="_blank">https://dx.doi.org/10.3390/molecules24102014</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_2853c0764859b49402ada579ecaeb5be |
| identifier_str_mv | 10.3390/molecules24102014 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/25348261 |
| publishDate | 2019 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale SimulationsAbdukarem Amhamed (14603357)Mert Atilhan (1272906)Golibjon Berdiyorov (6325997)Biomedical and clinical sciencesPharmacology and pharmaceutical sciencesChemical sciencesAnalytical chemistryOrganic chemistryTheoretical and computational chemistryionic liquidgas separationmolecular dynamics<p dir="ltr">Molecular dynamics simulations are used to study the transport of CO<sub>2</sub> , H<sub>2</sub>S and CH<sub>4</sub> molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH<sub>4</sub> , whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO<sub>2</sub> /CH<sub>4</sub> and H<sub>2</sub>S/CH<sub>4</sub> selectivity was estimated to be more than 10<sup>4</sup> and 10<sup>5</sup> , respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.</p><p><br></p><h2>Other Information</h2><p dir="ltr">Published in: Molecules<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/molecules24102014" target="_blank">https://dx.doi.org/10.3390/molecules24102014</a></p>2019-05-27T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.3390/molecules24102014https://figshare.com/articles/journal_contribution/Permeabilities_of_CO_sub_2_sub_H_sub_2_sub_S_and_CH_sub_4_sub_through_Choline-Based_Ionic_Liquids_Atomistic-Scale_Simulations/25348261CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/253482612019-05-27T03:00:00Z |
| spellingShingle | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations Abdukarem Amhamed (14603357) Biomedical and clinical sciences Pharmacology and pharmaceutical sciences Chemical sciences Analytical chemistry Organic chemistry Theoretical and computational chemistry ionic liquid gas separation molecular dynamics |
| status_str | publishedVersion |
| title | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations |
| title_full | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations |
| title_fullStr | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations |
| title_full_unstemmed | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations |
| title_short | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations |
| title_sort | Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations |
| topic | Biomedical and clinical sciences Pharmacology and pharmaceutical sciences Chemical sciences Analytical chemistry Organic chemistry Theoretical and computational chemistry ionic liquid gas separation molecular dynamics |