skip to main content
DOE PAGES 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:
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 = {2016},
month = {7}
}

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:

Works referenced in this record:

Computer simulation of ionic systems. Influence of boundary conditions
journal, May 1981


On the computation and contribution of conductivity in molecular ionic liquids
journal, April 2008

  • Schröder, C.; Haberler, M.; Steinhauser, O.
  • The Journal of Chemical Physics, Vol. 128, Issue 13
  • DOI: 10.1063/1.2868752

Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field
journal, April 2013

  • Shi, Rui; Wang, Yanting
  • The Journal of Physical Chemistry B, Vol. 117, Issue 17
  • DOI: 10.1021/jp311017r

Dynamics of Lightly Sulfonated Polystyrene Ionomers
journal, November 1998


On the collective network of ionic liquid/water mixtures. II. Decomposition and interpretation of dielectric spectra
journal, November 2008

  • Schröder, C.; Hunger, J.; Stoppa, A.
  • The Journal of Chemical Physics, Vol. 129, Issue 18
  • DOI: 10.1063/1.3002563

Induced-dipole contributions to the conductivity and dielectric response of molten ZnCl2
journal, October 2000

  • Gray-Weale, Angus; Madden, Paul A.; Wilson, Mark
  • The Journal of Chemical Physics, Vol. 113, Issue 16
  • DOI: 10.1063/1.1310602

Theoretical calculation of ionic solution properties
journal, December 1986

  • Caillol, J. M.; Levesque, D.; Weis, J. J.
  • The Journal of Chemical Physics, Vol. 85, Issue 11
  • DOI: 10.1063/1.451446

An Improved Force Field for the Prediction of the Vapor−Liquid Equilibria for Carboxylic Acids
journal, September 2004

  • Kamath, Ganesh; Cao, Feng; Potoff, Jeffrey J.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 37
  • DOI: 10.1021/jp048581s

On the dielectric conductivity of molecular ionic liquids
journal, September 2009

  • Schröder, Christian; Steinhauser, Othmar
  • The Journal of Chemical Physics, Vol. 131, Issue 11
  • DOI: 10.1063/1.3220069

The frequency dependent conductivity of electrolyte solutions
journal, August 1993

  • Chandra, A.; Wei, Dongqing; Patey, G. N.
  • The Journal of Chemical Physics, Vol. 99, Issue 3
  • DOI: 10.1063/1.465274

Modeling electrode polarization in dielectric spectroscopy: Ion mobility and mobile ion concentration of single-ion polymer electrolytes
journal, April 2006

  • Klein, Robert J.; Zhang, Shihai; Dou, Shichen
  • The Journal of Chemical Physics, Vol. 124, Issue 14
  • DOI: 10.1063/1.2186638

Direct Comparisons of X-ray Scattering and Atomistic Molecular Dynamics Simulations for Precise Acid Copolymers and Ionomers
journal, January 2015

  • Buitrago, C. Francisco; Bolintineanu, Dan S.; Seitz, Michelle E.
  • Macromolecules, Vol. 48, Issue 4
  • DOI: 10.1021/ma5022117

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Influence of Cation Type on Structure and Dynamics in Sulfonated Polystyrene Ionomers
journal, July 2011

  • Castagna, Alicia M.; Wang, Wenqin; Winey, Karen I.
  • Macromolecules, Vol. 44, Issue 13
  • DOI: 10.1021/ma2009657

Low-Shear Melt Rheology of Partially-Neutralized Ethylene−Methacrylic Acid Ionomers
journal, January 1996

  • Vanhoorne, Pierre; Register, Richard A.
  • Macromolecules, Vol. 29, Issue 2
  • DOI: 10.1021/ma951143m

Effect of Polymer Architecture and Ionic Aggregation on the Scattering Peak in Model Ionomers
journal, March 2011


Simulation of a small molecule analogue of a lithium ionomer in an external electric field
journal, January 2014

  • Waters, Sara M.; McCoy, John D.; Frischknecht, Amalie L.
  • The Journal of Chemical Physics, Vol. 140, Issue 1
  • DOI: 10.1063/1.4855715

Molecular Mobility, Ion Mobility, and Mobile Ion Concentration in Poly(ethylene oxide)-Based Polyurethane Ionomers
journal, August 2008

  • Fragiadakis, Daniel; Dou, Shichen; Colby, Ralph H.
  • Macromolecules, Vol. 41, Issue 15
  • DOI: 10.1021/ma800263b

Nonequilibrium Molecular Dynamics of a Dense Ionic Fluid
journal, January 1994


Phase behaviour and dynamics in primitive models of molecular ionic liquids
journal, January 2011


Dynamics of Model Ionomer Melts of Various Architectures
journal, September 2012

  • Hall, Lisa M.; Stevens, Mark J.; Frischknecht, Amalie L.
  • Macromolecules, Vol. 45, Issue 19
  • DOI: 10.1021/ma301308n

Electrical properties of polarizable ionic solutions. II. Computer simulation results
journal, November 1989

  • Caillol, J. M.; Levesque, D.; Weis, J. J.
  • The Journal of Chemical Physics, Vol. 91, Issue 9
  • DOI: 10.1063/1.457558

Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak
journal, December 2011

  • Hall, Lisa M.; Seitz, Michelle E.; Winey, Karen I.
  • Journal of the American Chemical Society, Vol. 134, Issue 1
  • DOI: 10.1021/ja209142b

Dynamics of Sulfonated Polystyrene Ionomers Using Broadband Dielectric Spectroscopy
journal, February 2007

  • Atorngitjawat, Pornpen; Runt, James
  • Macromolecules, Vol. 40, Issue 4
  • DOI: 10.1021/ma061516r

Linear and Nonlinear Viscoelasticity of a Model Unentangled Polymer Melt: Molecular Dynamics and Rouse Modes Analysis
journal, April 2006

  • Vladkov, Mihail; Barrat, Jean-Louis
  • Macromolecular Theory and Simulations, Vol. 15, Issue 3
  • DOI: 10.1002/mats.200500079

Structure and Dynamics of Coarse-Grained Ionomer Melts in an External Electric Field
journal, January 2015

  • Ting, Christina L.; Stevens, Mark J.; Frischknecht, Amalie L.
  • Macromolecules, Vol. 48, Issue 3
  • DOI: 10.1021/ma501916z

Synthesis and Morphology of Well-Defined Poly(ethylene- co -acrylic acid) Copolymers
journal, September 2007

  • Baughman, Travis W.; Chan, Christopher D.; Winey, Karen I.
  • Macromolecules, Vol. 40, Issue 18
  • DOI: 10.1021/ma070841r

Nonequilibrium Molecular Dynamics Simulations of Molten Sodium Chloride
journal, September 2004


Dynamics of entangled linear polymer melts:  A molecular‐dynamics simulation
journal, April 1990

  • Kremer, Kurt; Grest, Gary S.
  • The Journal of Chemical Physics, Vol. 92, Issue 8
  • DOI: 10.1063/1.458541

VMD: Visual molecular dynamics
journal, February 1996


Review and critical analysis of the morphology of random ionomers across many length scales
journal, June 2008

  • Grady, Brian P.
  • Polymer Engineering & Science, Vol. 48, Issue 6
  • DOI: 10.1002/pen.21024

Conductivity of molten sodium chloride in an alternating electric field
journal, October 2003

  • Petravic, Janka; Delhommelle, Jérôme
  • The Journal of Chemical Physics, Vol. 119, Issue 16
  • DOI: 10.1063/1.1613256