Gast ::
| Hauptseite > Publikationsdatenbank > Aquivion Ionomer in Mixed Alcohol-Water Solution: Insights from Multi-Scale Molecular Modeling > print |
| Hauptseite > Publikationsdatenbank > Aquivion Ionomer in Mixed Alcohol-Water Solution: Insights from Multi-Scale Molecular Modeling > print |
| 001 | 872924 | ||
| 005 | 20240712113155.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.jpcc.9b08969 |2 doi |
| 024 | 7 | _ | |a 1932-7447 |2 ISSN |
| 024 | 7 | _ | |a 1932-7455 |2 ISSN |
| 024 | 7 | _ | |a 2128/26458 |2 Handle |
| 024 | 7 | _ | |a WOS:000514221600001 |2 WOS |
| 037 | _ | _ | |a FZJ-2020-00389 |
| 082 | _ | _ | |a 530 |
| 100 | 1 | _ | |a Malek, Ali |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Aquivion Ionomer in Mixed Alcohol-Water Solution: Insights from Multi-Scale Molecular Modeling |
| 260 | _ | _ | |a Washington, DC |c 2020 |b Soc. |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1607525905_13191 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a Short side-chain ionomers such as Aquivion are increasingly used in the fabrication of polymer electrolyte membrane fuel cells. Aquivion exhibits reduced gas crossover, enhanced glass transition temperature, better mechanical stability, and higher conductivity in comparison to Nafion, their long side chain relative. We performed atomistic molecular dynamics simulations of Aquivion at varying water contents and proportion of isopropanol mixed into the solvent and examined the structure and dynamics of the system. Atomistic simulations are followed by coarse-grained simulations to develop a coarse-grained model applicable to both long and short side chain ionomers. The density of Aquivion and Nafion membranes from simulations is calculated and compared with that from the experiment. The Aquivion system shows higher diffusion coefficients for water molecules and hydronium ions than the Nafion system. The water network morphology is analyzed as a function of water content. |
| 536 | _ | _ | |a 113 - Methods and Concepts for Material Development (POF3-113) |0 G:(DE-HGF)POF3-113 |c POF3-113 |f POF III |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef |
| 700 | 1 | _ | |a Sadeghi, Ehsan |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Jankovic, Jasna |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Eikerling, Michael |0 P:(DE-Juel1)178034 |b 3 |u fzj |
| 700 | 1 | _ | |a Malek, Kourosh |0 P:(DE-Juel1)181057 |b 4 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.jpcc.9b08969 |g p. acs.jpcc.9b08969 |0 PERI:(DE-600)2256522-X |p 3429-3438 |t The journal of physical chemistry |v 124 |y 2020 |x 1932-7455 |
| 856 | 4 | _ | |y Published on 2020-01-16. Available in OpenAccess from 2021-01-16. |u https://juser.fz-juelich.de/record/872924/files/MD_Manuscript_JPC_Jan_2020_final_Aquivion%20Ionomer%20in%20Mixed%20Alcohol%E2%88%92Water%20Solution_Insights%20from.pdf |
| 856 | 4 | _ | |y Restricted |u https://juser.fz-juelich.de/record/872924/files/acs.jpcc.9b08969.pdf |
| 856 | 4 | _ | |y Restricted |x pdfa |u https://juser.fz-juelich.de/record/872924/files/acs.jpcc.9b08969.pdf?subformat=pdfa |
| 909 | C | O | |o oai:juser.fz-juelich.de:872924 |p openaire |p open_access |p VDB |p driver |p dnbdelivery |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 3 |6 P:(DE-Juel1)178034 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 4 |6 P:(DE-Juel1)181057 |
| 913 | 1 | _ | |a DE-HGF |l Energieeffizienz, Materialien und Ressourcen |1 G:(DE-HGF)POF3-110 |0 G:(DE-HGF)POF3-113 |2 G:(DE-HGF)POF3-100 |v Methods and Concepts for Material Development |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |b Energie |
| 914 | 1 | _ | |y 2020 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a Embargoed OpenAccess |0 StatID:(DE-HGF)0530 |2 StatID |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |b J PHYS CHEM C : 2017 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Clarivate Analytics Master Journal List |
| 920 | _ | _ | |l yes |
| 920 | 1 | _ | |0 I:(DE-Juel1)IEK-13-20190226 |k IEK-13 |l IEK-13 |x 0 |
| 980 | 1 | _ | |a FullTexts |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | _ | _ | |a I:(DE-Juel1)IEK-13-20190226 |
| 981 | _ | _ | |a I:(DE-Juel1)IET-3-20190226 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|