| アイテムタイプ |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2025-10-01 |
| タイトル |
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|
タイトル |
Dissipative particle dynamics simulation of multiscale phase-separated structures in graft-type polymer electrolyte membrane by optimization compared to scattering analysis |
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言語 |
en |
| 言語 |
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|
言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 著者 |
Motegi Toshinori
Abe Masataka
Yue Zhao
Yoshimura Kimio
Hiroki Akihiro
Kawakatsu Toshihiro
Maekawa Yasunari
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| 抄録 |
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内容記述タイプ |
Abstract |
|
内容記述 |
This study showed that optimized structural simulation model for polymer materials using actual measurements as an indicator can enable the expression of ion channel structures as digital values that affect ion conductivity. The hierarchical structure of polymer electrolyte membranes (PEMs) significantly influences their ionic conductivity and durability. Dissipative particle dynamics (DPD) simulations can reproduce the multiscale phase-separated structures in graft-type PEMs by optimizing conservation parameters and coupling force terms in comparison with small-angle neutron scattering (SANS) profiles. The most decisive χ parameters are evaluated by the appropriate terminal group and charge assignments of coarse-grained particles. Here, the simulated scattering profiles of ion channels and hydrophilic/hydrophobic phase-separated structures were adjusted by tuning the spring constant between the DPD particles to those in the SANS profiles. The Teubner–Strey model analysis of the simulated scattering profile showed the average diameter d of the ion channel and its deviation ε to be 1.9–2.0 nm and ±0.5 nm, respectively. |
| 書誌情報 |
Macromolecules
巻 58,
号 17,
p. 9249-9258,
発行日 2025-08
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| 出版者 |
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出版者 |
ACS Publications |
| ISSN |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
1520-5835 |
| DOI |
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識別子タイプ |
DOI |
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関連識別子 |
10.1021/acs.macromol.5c01257 |
