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  5. Diffusivities, viscosities, and conductivities of solvent-free ionically grafted nanoparticles

Diffusivities, viscosities, and conductivities of solvent-free ionically grafted nanoparticles

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Diffusivities, Viscosities and Conductivities of Solvent-free Ionically Grafted Nanoparticles.pdf (943.3 KB)
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Permanent Link(s)
https://hdl.handle.net/1813/39914
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Energy and Sustainability Publications
Author
Hong, Bingbing
Panagiotopoulos, Athanassios
Abstract

A new class of conductive composite materials, solvent-free ionically grafted nanoparticles, were modeled by coarse-grained molecular dynamics methods. The grafted oligomeric counterions were observed to migrate between different cores, contributing to the unique properties of the materials. We investigated the dynamics by analyzing the dependence on temperature and structural parameters of the transport properties (self-diffusion coefficients, viscosities and conductivities) and counterion migration kinetics. Temperature dependence of all properties follows the Arrhenius equation, but chain length and grafting density have distinct effects on different properties. In particular, structural effects on the diffusion coefficients are described by the Rouse model and the theory of nanoparticles diffusing in polymer solutions, viscosities are strongly influenced by clustering of cores, and conductivities are dominated by the motions of oligomeric counterions. We analyzed the migration kinetics of oligomeric counterions in a manner analogous to unimer exchange between micellar aggregates. The counterion migrations follow the “double-core” mechanism and are kinetically controlled by neighboring-core collisions.

Sponsorship
This publication is based on work supported by Award no. KUS-C1-018-02, made by King Abdullah University of Science and
Technology (KAUST). Simulations were performed primarily on the Della cluster of the TIGRESS High Performance Computing
Center at Princeton University. The authors would like to thank Profs. Emmanuel Giannelis, Lynden Archer, Donald Koch,Fernando Escobedo and Alissa Park for helpful discussions.
Date Issued
2013-05-28
Publisher
Soft Matter
Keywords
solvent-free ionically grafted nanoparticles
•
conductive composite materials
Previously Published as
Hong, Bingbing, and Athanassios Panagiotopoulos. "Diffusivities, Viscosities, and Conductivities of Solvent-free Ionically Grafted Nanoparticles." Soft Matters 28 May 2013: 6091-102. Print.
Type
article

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