Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C<sub>12</sub>C<sub>1</sub>im]Cl
Water transport through membranes is an attractive topic among the research dedicated to dehydration processes, microenvironment regulation, or more simply, recovery of freshwater. Herein, an atomistic computer simulation is proposed to provide new insights about a water vapor transport mechanism th...
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| Format: | Article |
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MDPI AG
2023-08-01
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| Series: | Membranes |
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| Online Access: | https://www.mdpi.com/2077-0375/13/9/749 |
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| author | Ziqi Cheng Shen Li Elena Tocci Giacomo Saielli Annarosa Gugliuzza Yanting Wang |
| author_facet | Ziqi Cheng Shen Li Elena Tocci Giacomo Saielli Annarosa Gugliuzza Yanting Wang |
| author_sort | Ziqi Cheng |
| collection | DOAJ |
| description | Water transport through membranes is an attractive topic among the research dedicated to dehydration processes, microenvironment regulation, or more simply, recovery of freshwater. Herein, an atomistic computer simulation is proposed to provide new insights about a water vapor transport mechanism through PEBAX membranes filled with ionic liquid (IL) [C<sub>12</sub>C<sub>1</sub>im]Cl. Starting from experimental evidence that indicates an effective increase in water permeation as the IL is added to the polymer matrix (e.g., up to 85·10<sup>−3</sup> (g·m)/(m<sup>2</sup>·day) at 318.15 K for PEBAX@2533 membranes loaded with 70% of IL), molecular dynamics simulations are proposed to explore the key role of IL in water transport inside membranes. The polar region composed of anions and cationic head groups of the IL is demonstrated to serve as the pathway for water transport through the membrane. Water molecules always stay near the pathway, which becomes wider and thus has a larger water-accessible area with increasing IL concentration. Hence, the diffusion coefficients of water molecules and ions increase as the IL concentration increases. The simulation provides useful indications about a microscopic mechanism that regulates the transport of water vapor through a kind of PEBAX/IL membrane, resulting in full agreement with the experimental evidence. |
| first_indexed | 2024-03-10T22:29:20Z |
| format | Article |
| id | doaj.art-c1f2db048b814883a286bd46817a1c61 |
| institution | Directory Open Access Journal |
| issn | 2077-0375 |
| language | English |
| last_indexed | 2024-03-10T22:29:20Z |
| publishDate | 2023-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Membranes |
| spelling | doaj.art-c1f2db048b814883a286bd46817a1c612023-11-19T11:53:56ZengMDPI AGMembranes2077-03752023-08-0113974910.3390/membranes13090749Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C<sub>12</sub>C<sub>1</sub>im]ClZiqi Cheng0Shen Li1Elena Tocci2Giacomo Saielli3Annarosa Gugliuzza4Yanting Wang5CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, ChinaCAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, ChinaNational Research Council―Institute on Membrane Technology (CNR-ITM), Via Pietro Bucci 17C, 87036 Rende, ItalyNational Research Council―Institute on Membrane Technology (CNR-ITM), Unit of Padova, Via Marzolo, 1, 35131 Padova, ItalyNational Research Council―Institute on Membrane Technology (CNR-ITM), Via Pietro Bucci 17C, 87036 Rende, ItalyCAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, ChinaWater transport through membranes is an attractive topic among the research dedicated to dehydration processes, microenvironment regulation, or more simply, recovery of freshwater. Herein, an atomistic computer simulation is proposed to provide new insights about a water vapor transport mechanism through PEBAX membranes filled with ionic liquid (IL) [C<sub>12</sub>C<sub>1</sub>im]Cl. Starting from experimental evidence that indicates an effective increase in water permeation as the IL is added to the polymer matrix (e.g., up to 85·10<sup>−3</sup> (g·m)/(m<sup>2</sup>·day) at 318.15 K for PEBAX@2533 membranes loaded with 70% of IL), molecular dynamics simulations are proposed to explore the key role of IL in water transport inside membranes. The polar region composed of anions and cationic head groups of the IL is demonstrated to serve as the pathway for water transport through the membrane. Water molecules always stay near the pathway, which becomes wider and thus has a larger water-accessible area with increasing IL concentration. Hence, the diffusion coefficients of water molecules and ions increase as the IL concentration increases. The simulation provides useful indications about a microscopic mechanism that regulates the transport of water vapor through a kind of PEBAX/IL membrane, resulting in full agreement with the experimental evidence.https://www.mdpi.com/2077-0375/13/9/749ionic liquid crystalPEBAX membranebreathabilitymolecular dynamics simulation |
| spellingShingle | Ziqi Cheng Shen Li Elena Tocci Giacomo Saielli Annarosa Gugliuzza Yanting Wang Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C<sub>12</sub>C<sub>1</sub>im]Cl Membranes ionic liquid crystal PEBAX membrane breathability molecular dynamics simulation |
| title | Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C<sub>12</sub>C<sub>1</sub>im]Cl |
| title_full | Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C<sub>12</sub>C<sub>1</sub>im]Cl |
| title_fullStr | Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C<sub>12</sub>C<sub>1</sub>im]Cl |
| title_full_unstemmed | Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C<sub>12</sub>C<sub>1</sub>im]Cl |
| title_short | Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C<sub>12</sub>C<sub>1</sub>im]Cl |
| title_sort | pathway for water transport through breathable nanocomposite membranes of pebax with ionic liquid c sub 12 sub c sub 1 sub im cl |
| topic | ionic liquid crystal PEBAX membrane breathability molecular dynamics simulation |
| url | https://www.mdpi.com/2077-0375/13/9/749 |
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