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:

Molecular dynamics simulations have been carried out to study the selectivity mechanism of nanopores by studying the ion permeation events through non-charged carbon nanotubes (10,0) which have an.   Advances in Classical Trajectory Methods, Volume 2: Dynamics of Ion-Molecule Complexes is a seven-chapter text that covers the considerable advances in the experimental and theoretical aspects of ion-molecular complexes, with particular emphasis on the dynamics and kinetics of their formation and ensuing unimolecular Edition: 1. Molecular dynamics (MD) simulations, which treat atoms as point particles and trace their individual trajectories, are always employed to investigate the transport properties of a many-body system. The diffusion coefficients of atoms in solid can be obtained by the Einstein relation and the Green-Kubo relation. An overview of the MD simulations of atoms diffusion in the bulk, Author: Yu Lu Zhou, Xiao Ma Tao, Qing Hou, Yi Fang Ouyang. The influence of the free volume distribution on the diffusion of small molecules in polymers is studied by means of molecular dynamics simulations. A model is used which is composed of 10 O2 molecules, and CH2 groups each belonging to an infinite length chain or its periodic images. A fully vibrational treatment is applied to the chains with a torsional potential and Cited by:

  Further tuning of the functional groups, backbone structure and morphology is expected to result in polyelectrolytes with exceptionally high ion conductivit52,53, where c (r ‒, t) is a function that describes the distribution of probability of finding M in the small vicinity of the point r ‒ at time t, and D is the diffusion coefficient. Note that when the diffusion function is applied to an ensemble of M, c can be interpreted as a concentration. The diffusion equation Eq. 1 can be derived using the Fick’s first law in combination with the Cited by:   Diffusion is a particle transportation process beginning from one point of a system to another through random molecular motion. This process depends on various parameters like temperature, concentration gradient, and particle size. The objective of this article is to assess the variation of diffusion coefficients of water molecules, chloride and sodium ions against different Cited by: 5. The two volumes and Polyelectrolytes with Defined Molecular Architecture summarize recent progress in the field. The subjects comprise novel polyelectrolyte architectures including planar, cylindrical and spherical polyelectrolyte brushes as well as micelle, complex and membrane formation.