skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Nonequilibrium simulations of model ionomers in an oscillating electric field

Abstract

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.

Authors:
 [1];  [1];  [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1297914
Alternate Identifier(s):
OSTI ID: 1421263
Report Number(s):
SAND-2016-7059J
Journal ID: ISSN 0021-9606; JCPSA6; 646520
Grant/Contract Number:  
AC04-94AL85000; contract DE-AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ionic conduction; polarization; percolation; plasma oscillations; conducting polymers

Citation Formats

Ting, Christina L., Sorensen-Unruh, Karen E., Stevens, Mark J., and Frischknecht, Amalie L.. Nonequilibrium simulations of model ionomers in an oscillating electric field. United States: N. p., 2016. Web. doi:10.1063/1.4959120.
Ting, Christina L., Sorensen-Unruh, Karen E., Stevens, Mark J., & Frischknecht, Amalie L.. Nonequilibrium simulations of model ionomers in an oscillating electric field. United States. doi:10.1063/1.4959120.
Ting, Christina L., Sorensen-Unruh, Karen E., Stevens, Mark J., and Frischknecht, Amalie L.. Mon . "Nonequilibrium simulations of model ionomers in an oscillating electric field". United States. doi:10.1063/1.4959120. https://www.osti.gov/servlets/purl/1297914.
@article{osti_1297914,
title = {Nonequilibrium simulations of model ionomers in an oscillating electric field},
author = {Ting, Christina L. and Sorensen-Unruh, Karen E. and Stevens, Mark J. and Frischknecht, Amalie L.},
abstractNote = {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.},
doi = {10.1063/1.4959120},
journal = {Journal of Chemical Physics},
number = 4,
volume = 145,
place = {United States},
year = {Mon Jul 25 00:00:00 EDT 2016},
month = {Mon Jul 25 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share: