Molecular dynamics of structure and ion diffusion in dry polyelectrolytes
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Molecular dynamics of structure and ion diffusion in dry polyelectrolytes

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Published by UMIST in Manchester .
Written in English


Book details:

Edition Notes

StatementChee O. Wong ; supervised by J.H.R. Clarke.
ContributionsClarke, J. H. R., Chemistry.
ID Numbers
Open LibraryOL17460142M

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A molecular model for the Nafion ® membrane used in this study is shown in Fig. 1, whose molecular weight is g/mol and the density of sulfonic acid groups is mmol/ previous studies,,,,, the MD calculations were performed with polymer models of similar size to ours, and the simulated data for thermodynamic properties, dynamics of polymer chain, and gas Cited by: Owing to their semi-rigid structure, the linear polyelectrolytes form a brittle physical network above their overlap concentration in multi-valent ZrCl2O ion solutions without macroscopic phase. It covers all aspects of polyelectrolytes, and their chemical synthesis, spectroscopic characterization, fabrication, processing into multilayers, self-assemblies, thin films and nanostructures, physical properties, solution behavior, theoretical models and industrial applications of polyelectrolytes currently studied in academic and industrial. Molecular Dynamics simulations were performed in a cell containing water molecules, one ionene oligomer, 12 Na + ions, and 18 counterions. The concentration of the added simple electrolyte Na + X −, where X − was one of the halide ions, was twice as large as the concentration of counterions, c s ≈ mol/ by:

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