Molecular dynamics simulation of swollen membrane of perfluorinated ionomer.

摘要: Molecular dynamics simulations of the swollen membrane perfluorinated ionomer, which is composed poly(tetrafluoroethylene) backbones and perfluosulfonic pendant side chains, have been undertaken to analyze static dynamic properties water chain in membrane. The calculations were carried out for four different contents, 5, 10, 20 40 wt %, at 358.15 K 0.1MPa.The results are summarized as follows:  (1) sulfonic acid unique site molecules can bind, other sites no bound even high concentration. (2) Sulfonic acids aggregate short range within 4.6−7.7 A despite electrostatic repulsion between them. In such aggregates, a molecule bridges two acids. (3) Pendant chains prefer orient perpendicular hydrophilic/hydrophobic interface, long-range correlation orientations observed % uptake membranes. (4) ...