MISC

2005年3月

Molecular dynamics simulation of swollen membrane of perfluorinated ionomer

JOURNAL OF PHYSICAL CHEMISTRY B
  • S Urata
  • ,
  • J Irisawa
  • ,
  • A Takada
  • ,
  • W Shinoda
  • ,
  • S Tsuzuki
  • ,
  • M Mikami

109
9
開始ページ
4269
終了ページ
4278
記述言語
英語
掲載種別
DOI
10.1021/jp046434o
出版者・発行元
AMER CHEMICAL SOC

Molecular dynamics simulations of the swollen membrane of perfluorinated ionomer, which is composed of poly(tetrafluoroethylene) backbones and perfluosulfonic pendant side chains, have been undertaken to analyze the static and dynamic properties of the water and the side chain in the membrane. The calculations were carried out for four different water contents, 5, 10, 20 and 40 wt %, at 358.15 K and 0.1 MPa. The results are summarized as follows: (1) The sulfonic acid is the unique site to which water molecules can bind, and the other sites in the pendant side chain have no bound water even at high water concentration. (2) Sulfonic acids aggregate in the short range within 4.6-7.7 Angstrom despite the electrostatic repulsion between them. In such aggregates, a water molecule bridges two sulfonic acids. (3) Pendant side chains prefer to orient perpendicular to the hydrophilic/hydrophobic interface, and long-range correlation of side chain orientations is observed at 20 and 40 wt % water uptake membranes. (4) In a low water uptake membrane, the dynamics of water is substantially restricted due to strong attractive interactions with acidic sites. In contrast, at high water content, even the water locating near the sulfonic acid is relatively mobile. The short residence time of the bound water reveals that such water can frequently exchange position with relatively free water, which locates in the center of water cluster, in highly swollen membranes.

リンク情報
DOI
https://doi.org/10.1021/jp046434o
CiNii Articles
http://ci.nii.ac.jp/naid/80017576019
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000227479400082&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/jp046434o
  • ISSN : 1520-6106
  • CiNii Articles ID : 80017576019
  • Web of Science ID : WOS:000227479400082

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