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Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes
https://repo.qst.go.jp/records/84709
https://repo.qst.go.jp/records/84709a2d55928-2130-47e7-9e56-5679149dfb8b
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2021-11-13 | |||||
| タイトル | ||||||
| タイトル | Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Shun, Okushima
× Shun, Okushima× Shin, Hasegawa× Kawakatsu, Toshihiro× Yasunari, Maekawa× Shun, Okushima× Shin, Hasegawa× Yasunari, Maekawa |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | 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. | |||||
| 書誌情報 |
Polymer 巻 230, p. 124036, 発行日 2021-09 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0032-3861 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1016/j.polymer.2021.124036 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://www.sciencedirect.com/science/article/abs/pii/S0032386121006595#! | |||||
