Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub>
<p dir="ltr">A systematic research work on the rational design of task specific Deep Eutectic Solvents (DES) has been carried out via density functional theory (DFT) in order to increase knowledge on the key interaction parameters related to efficient SO<sub>2</sub> captu...
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_ | 1864513514066935808 |
|---|---|
| author | Mert Atilhan (1272906) |
| author2 | Tausif Altamash (3846304) Santiago Aparicio (1266183) |
| author2_role | author author |
| author_facet | Mert Atilhan (1272906) Tausif Altamash (3846304) Santiago Aparicio (1266183) |
| author_role | author |
| dc.creator.none.fl_str_mv | Mert Atilhan (1272906) Tausif Altamash (3846304) Santiago Aparicio (1266183) |
| dc.date.none.fl_str_mv | 2019-08-15T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.3390/molecules24162963 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Quantum_Chemistry_Insight_into_the_Interactions_Between_Deep_Eutectic_Solvents_and_SO_sub_2_sub_/25904374 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Chemical engineering deep eutectic solvents density functional theory gas capture SO2 |
| dc.title.none.fl_str_mv | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub> |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">A systematic research work on the rational design of task specific Deep Eutectic Solvents (DES) has been carried out via density functional theory (DFT) in order to increase knowledge on the key interaction parameters related to efficient SO<sub>2</sub> capture by DES at a molecular level. A total of 11 different DES structures, for which high SO<sub>2</sub> affinity and solubility is expected, have been selected in this work. SO<sub>2</sub> interactions in selected DES were investigated in detail through DFT simulations and this work has generated a valuable set of information about required factors at the molecular level to provide high SO<sub>2</sub> solubility in DES, which is crucial for enhancing the current efficiency of the SO<sub>2</sub> capture process and replacing the current state of the art with environmentally friendly solvents and eventually implementing these materials in the chemical industry. Results that were obtained from DFT calculations were used to deduce the details of the type and the intensity of the interaction between DES and SO<sub>2</sub> molecules at various interaction sites as well as to quantify short-range interactions by using various methods such as quantum theory of atoms in a molecule (QTAIM), electrostatic potentials (ESP) and reduced density gradients (RDG). Systematic research on the molecular interaction characterization between DES structures and SO<sub>2</sub> molecule increases our knowledge on the rational design of task-specific DES.</p><p dir="ltr"><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/molecules24162963" target="_blank">https://dx.doi.org/10.3390/molecules24162963</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_967d490ba47d0843eb370ca24950c2c2 |
| identifier_str_mv | 10.3390/molecules24162963 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/25904374 |
| publishDate | 2019 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub>Mert Atilhan (1272906)Tausif Altamash (3846304)Santiago Aparicio (1266183)EngineeringChemical engineeringdeep eutectic solventsdensity functional theorygas captureSO2<p dir="ltr">A systematic research work on the rational design of task specific Deep Eutectic Solvents (DES) has been carried out via density functional theory (DFT) in order to increase knowledge on the key interaction parameters related to efficient SO<sub>2</sub> capture by DES at a molecular level. A total of 11 different DES structures, for which high SO<sub>2</sub> affinity and solubility is expected, have been selected in this work. SO<sub>2</sub> interactions in selected DES were investigated in detail through DFT simulations and this work has generated a valuable set of information about required factors at the molecular level to provide high SO<sub>2</sub> solubility in DES, which is crucial for enhancing the current efficiency of the SO<sub>2</sub> capture process and replacing the current state of the art with environmentally friendly solvents and eventually implementing these materials in the chemical industry. Results that were obtained from DFT calculations were used to deduce the details of the type and the intensity of the interaction between DES and SO<sub>2</sub> molecules at various interaction sites as well as to quantify short-range interactions by using various methods such as quantum theory of atoms in a molecule (QTAIM), electrostatic potentials (ESP) and reduced density gradients (RDG). Systematic research on the molecular interaction characterization between DES structures and SO<sub>2</sub> molecule increases our knowledge on the rational design of task-specific DES.</p><p dir="ltr"><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/molecules24162963" target="_blank">https://dx.doi.org/10.3390/molecules24162963</a></p>2019-08-15T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.3390/molecules24162963https://figshare.com/articles/journal_contribution/Quantum_Chemistry_Insight_into_the_Interactions_Between_Deep_Eutectic_Solvents_and_SO_sub_2_sub_/25904374CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/259043742019-08-15T03:00:00Z |
| spellingShingle | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub> Mert Atilhan (1272906) Engineering Chemical engineering deep eutectic solvents density functional theory gas capture SO2 |
| status_str | publishedVersion |
| title | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub> |
| title_full | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub> |
| title_fullStr | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub> |
| title_full_unstemmed | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub> |
| title_short | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub> |
| title_sort | Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO<sub>2</sub> |
| topic | Engineering Chemical engineering deep eutectic solvents density functional theory gas capture SO2 |