Nonequilibrium simulations of model ionomers in an oscillating electric field

CL Ting and KE Sorensen-Unruh and MJ Stevens and AL Frischknecht, JOURNAL OF CHEMICAL PHYSICS, 145, 044902 (2016).

DOI: 10.1063/1.4959120

We perform molecular dynamics simulations of a coarse-grained model of ionomer melts in an applied oscillating electric field. The frequency- dependent conductivity and susceptibility are calculated directly from the current density and polarization density, respectively. At high frequencies, we find a peak in the real part of the conductivity due to plasma oscillations of the ions. At lower frequencies, the dynamic response of the ionomers depends on the ionic aggregate morphology in the system, which consists of either percolated or isolated aggregates. We show that the dynamic response of the model ionomers to the applied oscillating field can be understood by comparison with relevant time scales in the systems, obtained from independent calculations. Published by AIP Publishing.

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