Nonequilibrium simulations of model ionomers in an oscillating electric field

Ting, Christina L.; Sorensen-Unruh, Karen E.; Stevens, Mark J.; Frischknecht, Amalie L.

doi:10.1063/1.4959120

Nonequilibrium simulations of model ionomers in an oscillating electric field

Journal Article · Mon Jul 25 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4959120· OSTI ID:1297914

Ting, Christina L. ^[1]; Sorensen-Unruh, Karen E. ^[1]; Stevens, Mark J. ^[1]; Frischknecht, Amalie L. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1297914

Alternate ID(s):: OSTI ID: 1421263

Report Number(s):: SAND--2016-7059J; 646520

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 145; ISSN JCPSA6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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