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@ARTICLE{Malek:872924,
      author       = {Malek, Ali and Sadeghi, Ehsan and Jankovic, Jasna and
                      Eikerling, Michael and Malek, Kourosh},
      title        = {{A}quivion {I}onomer in {M}ixed {A}lcohol-{W}ater
                      {S}olution: {I}nsights from {M}ulti-{S}cale {M}olecular
                      {M}odeling},
      journal      = {The journal of physical chemistry / C C, Nanomaterials and
                      interfaces},
      volume       = {124},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2020-00389},
      pages        = {3429-3438},
      year         = {2020},
      abstract     = {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.},
      cin          = {IEK-13},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {113 - Methods and Concepts for Material Development
                      (POF3-113)},
      pid          = {G:(DE-HGF)POF3-113},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000514221600001},
      doi          = {10.1021/acs.jpcc.9b08969},
      url          = {https://juser.fz-juelich.de/record/872924},
}