Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations
Molecular dynamics simulations are used to study the transport of CO<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>, H<inline-formu...
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| Format: | Article |
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MDPI AG
2019-05-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/24/10/2014 |
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| author | Abdukarem Amhamed Mert Atilhan Golibjon Berdiyorov |
| author_facet | Abdukarem Amhamed Mert Atilhan Golibjon Berdiyorov |
| author_sort | Abdukarem Amhamed |
| collection | DOAJ |
| description | Molecular dynamics simulations are used to study the transport of CO<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>, H<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>S and CH<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula> 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<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula>, whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>/CH<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula> and H<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>S/CH<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula> selectivity was estimated to be more than 10<inline-formula> <math display="inline"> <semantics> <msup> <mrow></mrow> <mn>4</mn> </msup> </semantics> </math> </inline-formula> and 10<inline-formula> <math display="inline"> <semantics> <msup> <mrow></mrow> <mn>5</mn> </msup> </semantics> </math> </inline-formula>, respectively. These results indicate the great potential of the considered ILs for greenhouse gas control. |
| first_indexed | 2024-12-21T05:33:58Z |
| format | Article |
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| institution | Directory Open Access Journal |
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| language | English |
| last_indexed | 2024-12-21T05:33:58Z |
| publishDate | 2019-05-01 |
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| spelling | doaj.art-ad1285eeb7844f11b23f7f80066f686c2022-12-21T19:14:27ZengMDPI AGMolecules1420-30492019-05-012410201410.3390/molecules24102014molecules24102014Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale SimulationsAbdukarem Amhamed0Mert Atilhan1Golibjon Berdiyorov2Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha 34110, QatarDepartment of Chemical Engineering, Texas A&M University at Qatar, Doha 23874, QatarQatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha 34110, QatarMolecular dynamics simulations are used to study the transport of CO<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>, H<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>S and CH<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula> 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<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula>, whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>/CH<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula> and H<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>S/CH<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula> selectivity was estimated to be more than 10<inline-formula> <math display="inline"> <semantics> <msup> <mrow></mrow> <mn>4</mn> </msup> </semantics> </math> </inline-formula> and 10<inline-formula> <math display="inline"> <semantics> <msup> <mrow></mrow> <mn>5</mn> </msup> </semantics> </math> </inline-formula>, respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.https://www.mdpi.com/1420-3049/24/10/2014ionic liquidgas separationmolecular dynamics |
| spellingShingle | Abdukarem Amhamed Mert Atilhan Golibjon Berdiyorov Permeabilities of CO<sub>2</sub>, H<sub>2</sub>S and CH<sub>4</sub> through Choline-Based Ionic Liquids: Atomistic-Scale Simulations Molecules ionic liquid gas separation molecular dynamics |
| 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 | ionic liquid gas separation molecular dynamics |
| url | https://www.mdpi.com/1420-3049/24/10/2014 |
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