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

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

Abstract

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:

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)

Publication Date:: Mon Jul 25 00:00:00 EDT 2016

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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.

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                    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.  https://doi.org/10.1063/1.4959120

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                    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.  https://doi.org/10.1063/1.4959120.  https://www.osti.gov/servlets/purl/1297914.

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@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 = {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}

}

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Works referencing / citing this record:

Ion transport in polymeric ionic liquids: recent developments and open questions
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Ganesan, Venkat
Molecular Systems Design & Engineering, Vol. 4, Issue 2
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Impact of ion content and electric field on mechanical properties of coarse-grained ionomers
journal, October 2018

Sampath, Janani; Hall, Lisa M.
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Title: Nonequilibrium simulations of model ionomers in an oscillating electric field

Abstract

Citation Formats

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

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

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

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

Theoretical calculation of ionic solution properties journal, December 1986

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

Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on the single-particle, pair, and collective dynamical properties of ions and water molecules journal, August 2001

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

The frequency dependent conductivity of electrolyte solutions journal, August 1993

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

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

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

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

Principles of Condensed Matter Physics book, January 1995

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

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

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

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

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

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

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

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

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

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

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

VMD: Visual molecular dynamics journal, February 1996

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

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

Ion transport in polymeric ionic liquids: recent developments and open questions journal, January 2019

Influence of a nanoparticle on the structure and dynamics of model ionomer melts journal, January 2018

Impact of ion content and electric field on mechanical properties of coarse-grained ionomers journal, October 2018

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

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

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

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

Theoretical calculation of ionic solution properties
journal, December 1986

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

Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on the single-particle, pair, and collective dynamical properties of ions and water molecules
journal, August 2001

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

The frequency dependent conductivity of electrolyte solutions
journal, August 1993

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

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

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

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

Principles of Condensed Matter Physics
book, January 1995

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

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

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

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

Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak
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Dynamics of Sulfonated Polystyrene Ionomers Using Broadband Dielectric Spectroscopy
journal, February 2007

Linear and Nonlinear Viscoelasticity of a Model Unentangled Polymer Melt: Molecular Dynamics and Rouse Modes Analysis
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Structure and Dynamics of Coarse-Grained Ionomer Melts in an External Electric Field
journal, January 2015

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

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

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

VMD: Visual molecular dynamics
journal, February 1996

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

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

Ion transport in polymeric ionic liquids: recent developments and open questions
journal, January 2019

Influence of a nanoparticle on the structure and dynamics of model ionomer melts
journal, January 2018

Impact of ion content and electric field on mechanical properties of coarse-grained ionomers
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