Authors
Shingo Urata, Jun Irisawa, Akira Takada, Wataru Shinoda, Seiji Tsuzuki, Masuhiro Mikami
Publication date
2005/3/10
Journal
The Journal of Physical Chemistry B
Volume
109
Issue
9
Pages
4269-4278
Publisher
American Chemical Society
Description
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 0.1MPa.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 Å 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 …
Total citations
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Scholar articles
S Urata, J Irisawa, A Takada, W Shinoda, S Tsuzuki… - The Journal of Physical Chemistry B, 2005