Morphological Effect of Side Chain Length in Sulfonated Poly(arylene ether sulfone)s Polymer Electrolyte Membranes via Molecular Dynamics Simulation
With the recognition of the multiple advantages of sulfonated hydrocarbon-based polymers that possess high chemical and mechanical stability with significant low cost, we employed molecular dynamics simulation to explore the morphological effects of side chain length in sulfonated polystyrene grafte...
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MDPI AG
2022-12-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/14/24/5499 |
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| author | Xue Li Hong Zhang Cheng Lin Ran Tian Penglun Zheng Chenxing Hu |
| author_facet | Xue Li Hong Zhang Cheng Lin Ran Tian Penglun Zheng Chenxing Hu |
| author_sort | Xue Li |
| collection | DOAJ |
| description | With the recognition of the multiple advantages of sulfonated hydrocarbon-based polymers that possess high chemical and mechanical stability with significant low cost, we employed molecular dynamics simulation to explore the morphological effects of side chain length in sulfonated polystyrene grafted poly(arylene ether sulfone)s (SPAES) proton exchange membranes. The calculated diffusion coefficients of hydronium ions (H<sub>3</sub>O<sup>+</sup>) are in range of 0.61–1.15 × 10<sup>−7</sup> cm<sup>2</sup>/s, smaller than that of water molecules, due to the electrical attraction between the oppositely charged sulfonate group and H<sub>3</sub>O<sup>+</sup>. The investigation into the radial distribution functions suggests that phase segregation in the SPAES membrane is more probable with longer side chains. As the hydration level of the membranes in this study is relatively low (λ = 3), longer side chains correspond to more water molecules in the amorphous cell, which provides better solvent effects for the distribution of sulfonated side chains. The coordination number of water molecules and hydronium ions around the sulfonate group increases from 1.67 to 2.40 and from 2.45 to 5.66, respectively, with the increase in the side chain length. A significant proportion of the hydronium ions appear to be in bridging configurations coordinated by multiple sulfonate groups. The microscopic conformation of the SPAES membrane is basically unaffected by temperature during the evaluated temperature range. Thus, it can be revealed that the side chain length plays a key role in the configuration of the polymer chain and would contribute to the formation of the microphase separation morphology, which profits proton transport in the hydrophilic domains. |
| first_indexed | 2024-03-09T15:55:16Z |
| format | Article |
| id | doaj.art-2d83270d875f484e902fb63b8e1e131b |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-09T15:55:16Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-2d83270d875f484e902fb63b8e1e131b2023-11-24T17:33:17ZengMDPI AGPolymers2073-43602022-12-011424549910.3390/polym14245499Morphological Effect of Side Chain Length in Sulfonated Poly(arylene ether sulfone)s Polymer Electrolyte Membranes via Molecular Dynamics SimulationXue Li0Hong Zhang1Cheng Lin2Ran Tian3Penglun Zheng4Chenxing Hu5School of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081, ChinaCivil Aircraft Fire Science and Safety Engineering Key Laboratory of Sichuan Province, Civil Aviation Flight University of China, Guanghan 618307, ChinaSchool of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081, ChinaWith the recognition of the multiple advantages of sulfonated hydrocarbon-based polymers that possess high chemical and mechanical stability with significant low cost, we employed molecular dynamics simulation to explore the morphological effects of side chain length in sulfonated polystyrene grafted poly(arylene ether sulfone)s (SPAES) proton exchange membranes. The calculated diffusion coefficients of hydronium ions (H<sub>3</sub>O<sup>+</sup>) are in range of 0.61–1.15 × 10<sup>−7</sup> cm<sup>2</sup>/s, smaller than that of water molecules, due to the electrical attraction between the oppositely charged sulfonate group and H<sub>3</sub>O<sup>+</sup>. The investigation into the radial distribution functions suggests that phase segregation in the SPAES membrane is more probable with longer side chains. As the hydration level of the membranes in this study is relatively low (λ = 3), longer side chains correspond to more water molecules in the amorphous cell, which provides better solvent effects for the distribution of sulfonated side chains. The coordination number of water molecules and hydronium ions around the sulfonate group increases from 1.67 to 2.40 and from 2.45 to 5.66, respectively, with the increase in the side chain length. A significant proportion of the hydronium ions appear to be in bridging configurations coordinated by multiple sulfonate groups. The microscopic conformation of the SPAES membrane is basically unaffected by temperature during the evaluated temperature range. Thus, it can be revealed that the side chain length plays a key role in the configuration of the polymer chain and would contribute to the formation of the microphase separation morphology, which profits proton transport in the hydrophilic domains.https://www.mdpi.com/2073-4360/14/24/5499proton exchange membranespoly(arylene ether sulfone)smorphological effectside chain lengthmolecular dynamics simulation |
| spellingShingle | Xue Li Hong Zhang Cheng Lin Ran Tian Penglun Zheng Chenxing Hu Morphological Effect of Side Chain Length in Sulfonated Poly(arylene ether sulfone)s Polymer Electrolyte Membranes via Molecular Dynamics Simulation Polymers proton exchange membranes poly(arylene ether sulfone)s morphological effect side chain length molecular dynamics simulation |
| title | Morphological Effect of Side Chain Length in Sulfonated Poly(arylene ether sulfone)s Polymer Electrolyte Membranes via Molecular Dynamics Simulation |
| title_full | Morphological Effect of Side Chain Length in Sulfonated Poly(arylene ether sulfone)s Polymer Electrolyte Membranes via Molecular Dynamics Simulation |
| title_fullStr | Morphological Effect of Side Chain Length in Sulfonated Poly(arylene ether sulfone)s Polymer Electrolyte Membranes via Molecular Dynamics Simulation |
| title_full_unstemmed | Morphological Effect of Side Chain Length in Sulfonated Poly(arylene ether sulfone)s Polymer Electrolyte Membranes via Molecular Dynamics Simulation |
| title_short | Morphological Effect of Side Chain Length in Sulfonated Poly(arylene ether sulfone)s Polymer Electrolyte Membranes via Molecular Dynamics Simulation |
| title_sort | morphological effect of side chain length in sulfonated poly arylene ether sulfone s polymer electrolyte membranes via molecular dynamics simulation |
| topic | proton exchange membranes poly(arylene ether sulfone)s morphological effect side chain length molecular dynamics simulation |
| url | https://www.mdpi.com/2073-4360/14/24/5499 |
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