Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes
A coarse-grained molecular dynamics method is applied to the structural analysis of the amorphous region of a polymer electrolyte membrane (PEM) comprising an ethylene-co-tetrafluoroethylene (ETFE), poly(styrene sulfonic acid) (PSSA), and water. The simulated PEM structures reproduce two phase-separ...
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| Veröffentlicht in: | Polymer (Guilford) 2021-09, Vol.230, p.124036, Article 124036 |
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| creator | Okushima, Shun Hasegawa, Shin Kawakatsu, Toshihiro Maekawa, Yasunari |
| description | A coarse-grained molecular dynamics method is applied to the structural analysis of the amorphous region of a polymer electrolyte membrane (PEM) comprising an ethylene-co-tetrafluoroethylene (ETFE), poly(styrene sulfonic acid) (PSSA), and water. The simulated PEM structures reproduce two phase-separated structures comprising hydrophobic ETFE and hydrophilic PSSA/water. The X-ray scattering intensity calculated from the simulation data is consistent with that in the experiment. Both scattering intensity profiles show Porod's law in the lower-q region and exhibit a shoulder peak in the higher-q region, originating from the interface between the hydrophobic/hydrophilic phases and derived from a correlation between sulfonic acid groups, respectively. From an analysis using structure factors, it is shown that there is a phase-separated structure between polystyrene and water in the hydrophilic region. Radial distribution functions show hydrophobic interaction between the benzene unit in the PSSA and a unit in ETFE and miscibility between a sulfonic acid group and water.
A coarse-grained molecular dynamics (CGMD) method is applied for the analysis of structures in a polymer electrolyte membrane (PEM), which comprises an ethylene-co-tetrafluoroethylene-base polymer (ETFE) and a poly(styrene sulfonic acid) (PSSA) graft polymer. The simulated PEM structures show two separated phases comprising hydrophobic ETFE and hydrophilic PSSA/water. The simulated structure is verified through a comparison with experimental X-ray scattering results. [Display omitted]
•A phase-separated structure is simulated by coarse-grained molecular dynamics.•X-ray scattering intensities between simulation and experiment are consistent.•Structure factors show a hydrophilic and hydrophobic phase-separated structure.•Amphiphilicity of ionic graft polymer is shown by radial distribution function. |
| doi_str_mv | 10.1016/j.polymer.2021.124036 |
| format | Article |
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A coarse-grained molecular dynamics (CGMD) method is applied for the analysis of structures in a polymer electrolyte membrane (PEM), which comprises an ethylene-co-tetrafluoroethylene-base polymer (ETFE) and a poly(styrene sulfonic acid) (PSSA) graft polymer. The simulated PEM structures show two separated phases comprising hydrophobic ETFE and hydrophilic PSSA/water. The simulated structure is verified through a comparison with experimental X-ray scattering results. [Display omitted]
•A phase-separated structure is simulated by coarse-grained molecular dynamics.•X-ray scattering intensities between simulation and experiment are consistent.•Structure factors show a hydrophilic and hydrophobic phase-separated structure.•Amphiphilicity of ionic graft polymer is shown by radial distribution function.</description><identifier>ISSN: 0032-3861</identifier><identifier>EISSN: 1873-2291</identifier><identifier>DOI: 10.1016/j.polymer.2021.124036</identifier><language>eng</language><publisher>Kidlington: Elsevier Ltd</publisher><subject>Benzene ; Coarse-grained molecular dynamics simulation ; Distribution functions ; Dynamic structural analysis ; Electrolytes ; Ethylene tetrafluoroethylenes ; Hydrophilicity ; Hydrophobicity ; Mathematical analysis ; Membranes ; Miscibility ; Molecular dynamics ; Polymer electrolyte membrane ; Polymers ; Polystyrene ; Polystyrene resins ; Radial distribution ; Simulation ; Structural analysis ; Styrene ; Sulfonic acid ; Tetrafluoroethylene ; X-ray scattering</subject><ispartof>Polymer (Guilford), 2021-09, Vol.230, p.124036, Article 124036</ispartof><rights>2021</rights><rights>Copyright Elsevier BV Sep 16, 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c447t-8532c5203162fefc541ec689b13478666cfab5292aeaee0a150d175ea41402d53</citedby><cites>FETCH-LOGICAL-c447t-8532c5203162fefc541ec689b13478666cfab5292aeaee0a150d175ea41402d53</cites><orcidid>0000-0002-6030-3260 ; 0000-0002-0859-6916</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.polymer.2021.124036$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,777,781,3537,27905,27906,45976</link.rule.ids></links><search><creatorcontrib>Okushima, Shun</creatorcontrib><creatorcontrib>Hasegawa, Shin</creatorcontrib><creatorcontrib>Kawakatsu, Toshihiro</creatorcontrib><creatorcontrib>Maekawa, Yasunari</creatorcontrib><title>Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes</title><title>Polymer (Guilford)</title><description>A coarse-grained molecular dynamics method is applied to the structural analysis of the amorphous region of a polymer electrolyte membrane (PEM) comprising an ethylene-co-tetrafluoroethylene (ETFE), poly(styrene sulfonic acid) (PSSA), and water. The simulated PEM structures reproduce two phase-separated structures comprising hydrophobic ETFE and hydrophilic PSSA/water. The X-ray scattering intensity calculated from the simulation data is consistent with that in the experiment. Both scattering intensity profiles show Porod's law in the lower-q region and exhibit a shoulder peak in the higher-q region, originating from the interface between the hydrophobic/hydrophilic phases and derived from a correlation between sulfonic acid groups, respectively. From an analysis using structure factors, it is shown that there is a phase-separated structure between polystyrene and water in the hydrophilic region. Radial distribution functions show hydrophobic interaction between the benzene unit in the PSSA and a unit in ETFE and miscibility between a sulfonic acid group and water.
A coarse-grained molecular dynamics (CGMD) method is applied for the analysis of structures in a polymer electrolyte membrane (PEM), which comprises an ethylene-co-tetrafluoroethylene-base polymer (ETFE) and a poly(styrene sulfonic acid) (PSSA) graft polymer. The simulated PEM structures show two separated phases comprising hydrophobic ETFE and hydrophilic PSSA/water. The simulated structure is verified through a comparison with experimental X-ray scattering results. [Display omitted]
•A phase-separated structure is simulated by coarse-grained molecular dynamics.•X-ray scattering intensities between simulation and experiment are consistent.•Structure factors show a hydrophilic and hydrophobic phase-separated structure.•Amphiphilicity of ionic graft polymer is shown by radial distribution function.</description><subject>Benzene</subject><subject>Coarse-grained molecular dynamics simulation</subject><subject>Distribution functions</subject><subject>Dynamic structural analysis</subject><subject>Electrolytes</subject><subject>Ethylene tetrafluoroethylenes</subject><subject>Hydrophilicity</subject><subject>Hydrophobicity</subject><subject>Mathematical analysis</subject><subject>Membranes</subject><subject>Miscibility</subject><subject>Molecular dynamics</subject><subject>Polymer electrolyte membrane</subject><subject>Polymers</subject><subject>Polystyrene</subject><subject>Polystyrene resins</subject><subject>Radial distribution</subject><subject>Simulation</subject><subject>Structural analysis</subject><subject>Styrene</subject><subject>Sulfonic acid</subject><subject>Tetrafluoroethylene</subject><subject>X-ray scattering</subject><issn>0032-3861</issn><issn>1873-2291</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqFUE1LxDAQDaLguvoThIDnrvlo2u5JZPELFrzoOWTTqaa0TZ2kQm_-dLPUu6dhZt57M-8Rcs3ZhjNe3Lab0XdzD7gRTPANFzmTxQlZ8aqUmRBbfkpWjEmRyarg5-QihJYxJpTIV-Rn5w0GyD7QuAFq2vsO7NQZpPU8mN7ZQIPr0yA6P9DoKcKIvp4s0PHTJGKA0aCJiRoiTjZOCIG6gSbBJmZxHhNw-Y5Cko6Ymgi0h_6AZoBwSc4a0wW4-qtr8v748LZ7zvavTy-7-31m87yMWaWksEowyQvRQGNVzsEW1fbAZV5WRVHYxhyU2AoDBoAZrljNSwUm5zkTtZJrcrPopve_JghRt37CIZ3UQlWslCk2nlBqQVn0ISA0ekTXG5w1Z_oYtm71nx19DFsvYSfe3cKDZOHbpW2wDgYLtcNkWtfe_aPwC17zjiw</recordid><startdate>20210916</startdate><enddate>20210916</enddate><creator>Okushima, Shun</creator><creator>Hasegawa, Shin</creator><creator>Kawakatsu, Toshihiro</creator><creator>Maekawa, Yasunari</creator><general>Elsevier Ltd</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7T7</scope><scope>7TA</scope><scope>7TB</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>F28</scope><scope>FR3</scope><scope>H8D</scope><scope>H8G</scope><scope>JG9</scope><scope>JQ2</scope><scope>KR7</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>P64</scope><orcidid>https://orcid.org/0000-0002-6030-3260</orcidid><orcidid>https://orcid.org/0000-0002-0859-6916</orcidid></search><sort><creationdate>20210916</creationdate><title>Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes</title><author>Okushima, Shun ; Hasegawa, Shin ; Kawakatsu, Toshihiro ; Maekawa, Yasunari</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c447t-8532c5203162fefc541ec689b13478666cfab5292aeaee0a150d175ea41402d53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Benzene</topic><topic>Coarse-grained molecular dynamics simulation</topic><topic>Distribution functions</topic><topic>Dynamic structural analysis</topic><topic>Electrolytes</topic><topic>Ethylene tetrafluoroethylenes</topic><topic>Hydrophilicity</topic><topic>Hydrophobicity</topic><topic>Mathematical analysis</topic><topic>Membranes</topic><topic>Miscibility</topic><topic>Molecular dynamics</topic><topic>Polymer electrolyte membrane</topic><topic>Polymers</topic><topic>Polystyrene</topic><topic>Polystyrene resins</topic><topic>Radial distribution</topic><topic>Simulation</topic><topic>Structural analysis</topic><topic>Styrene</topic><topic>Sulfonic acid</topic><topic>Tetrafluoroethylene</topic><topic>X-ray scattering</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Okushima, Shun</creatorcontrib><creatorcontrib>Hasegawa, Shin</creatorcontrib><creatorcontrib>Kawakatsu, Toshihiro</creatorcontrib><creatorcontrib>Maekawa, Yasunari</creatorcontrib><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Materials Business File</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Copper Technical Reference Library</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Biotechnology and BioEngineering Abstracts</collection><jtitle>Polymer (Guilford)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Okushima, Shun</au><au>Hasegawa, Shin</au><au>Kawakatsu, Toshihiro</au><au>Maekawa, Yasunari</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes</atitle><jtitle>Polymer (Guilford)</jtitle><date>2021-09-16</date><risdate>2021</risdate><volume>230</volume><spage>124036</spage><pages>124036-</pages><artnum>124036</artnum><issn>0032-3861</issn><eissn>1873-2291</eissn><abstract>A coarse-grained molecular dynamics method is applied to the structural analysis of the amorphous region of a polymer electrolyte membrane (PEM) comprising an ethylene-co-tetrafluoroethylene (ETFE), poly(styrene sulfonic acid) (PSSA), and water. The simulated PEM structures reproduce two phase-separated structures comprising hydrophobic ETFE and hydrophilic PSSA/water. The X-ray scattering intensity calculated from the simulation data is consistent with that in the experiment. Both scattering intensity profiles show Porod's law in the lower-q region and exhibit a shoulder peak in the higher-q region, originating from the interface between the hydrophobic/hydrophilic phases and derived from a correlation between sulfonic acid groups, respectively. From an analysis using structure factors, it is shown that there is a phase-separated structure between polystyrene and water in the hydrophilic region. Radial distribution functions show hydrophobic interaction between the benzene unit in the PSSA and a unit in ETFE and miscibility between a sulfonic acid group and water.
A coarse-grained molecular dynamics (CGMD) method is applied for the analysis of structures in a polymer electrolyte membrane (PEM), which comprises an ethylene-co-tetrafluoroethylene-base polymer (ETFE) and a poly(styrene sulfonic acid) (PSSA) graft polymer. The simulated PEM structures show two separated phases comprising hydrophobic ETFE and hydrophilic PSSA/water. The simulated structure is verified through a comparison with experimental X-ray scattering results. [Display omitted]
•A phase-separated structure is simulated by coarse-grained molecular dynamics.•X-ray scattering intensities between simulation and experiment are consistent.•Structure factors show a hydrophilic and hydrophobic phase-separated structure.•Amphiphilicity of ionic graft polymer is shown by radial distribution function.</abstract><cop>Kidlington</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.polymer.2021.124036</doi><orcidid>https://orcid.org/0000-0002-6030-3260</orcidid><orcidid>https://orcid.org/0000-0002-0859-6916</orcidid></addata></record> |
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Benzene Coarse-grained molecular dynamics simulation Distribution functions Dynamic structural analysis Electrolytes Ethylene tetrafluoroethylenes Hydrophilicity Hydrophobicity Mathematical analysis Membranes Miscibility Molecular dynamics Polymer electrolyte membrane Polymers Polystyrene Polystyrene resins Radial distribution Simulation Structural analysis Styrene Sulfonic acid Tetrafluoroethylene X-ray scattering |
| title | Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes |
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