Percolated Ionic Aggregate Morphologies and Decoupled Ion Transport in Precise Sulfonated Polymers Synthesized by Ring-Opening Metathesis Polymerization

Paren, Benjamin A.; Thurston, Bryce Andrew; Neary, William J.; Kendrick, Aaron; Kennemur, Justin G.; Stevens, Mark J.; Frischknecht, Amalie L.; Winey, Karen I.

doi:10.1021/acs.macromol.0c01906

Percolated Ionic Aggregate Morphologies and Decoupled Ion Transport in Precise Sulfonated Polymers Synthesized by Ring-Opening Metathesis Polymerization

Journal Article · Thu Oct 15 00:00:00 EDT 2020 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.0c01906· OSTI ID:1721604

Paren, Benjamin A. ^[1]; Thurston, Bryce Andrew ^[2]; Neary, William J. ^[3]; Kendrick, Aaron ^[3]; Kennemur, Justin G. ^[3]; Stevens, Mark J. ^[2]; Frischknecht, Amalie L. ^[2]; Winey, Karen I. ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Florida State Univ., Tallahassee, FL (United States)

Here, we describe a set of precise single-ion conducting polymers that form self-assembled percolated ionic aggregates in glassy polymer matrices and have decoupled transport of metal cations. These precise single-ion conductors (SICs), synthesized by a scalable ring-opening metathesis polymerization, consist of a polyethylene backbone with a sulfonated phenyl group pendant on every fifth carbon and are fully neutralized by a counterion X⁺ (Li⁺, Na⁺, or Cs⁺). Experimental X-ray scattering measurements and fully atomistic molecular dynamics (MD) simulations are in good agreement. The MD simulations show that the ionic groups nanophase separate from the polymer backbone to form percolating ionic aggregates. Using graph theory, we find that within the Li⁺- and Na⁺-neutralized polymers the percolated aggregates exhibit planar and ribbon-like configurations at intermediate length scales, while the percolated aggregates within the Cs⁺-neutralized polymers are more isotropic. Electrical impedance spectroscopy measurements show that the ionic conductivities exhibit Arrhenius behavior, with conductivities of 10^–7 to 10^–6 S/cm at 180 °C. In the MD simulations, the cations move between sulfonate groups in the percolated aggregates, larger ions travel further, and overall cations travel further than the polymer backbones, indicating a decoupled ion-transport mechanism. Thus, the percolated ionic aggregates in these polymers can serve as pathways to facilitate decoupled ion motion through a glassy polymer matrix.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1721604

Report Number(s):: SAND--2020-10126J; 690841

Journal Information:: Macromolecules, Journal Name: Macromolecules Journal Issue: 20 Vol. 53; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (85)

LINCS: A linear constraint solver for molecular simulations Hess, Berk; Bekker, Henk; Berendsen, Herman J. C. Journal of Computational Chemistry, Vol. 18, Issue 12 https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h	journal	September 1997
Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials Hofmann, Dieter; Fritz, Lydia; Ulbrich, Jens Macromolecular Theory and Simulations, Vol. 9, Issue 6 https://doi.org/10.1002/1521-3919(20000701)9:6<293::aid-mats293>3.0.co;2-1	journal	July 2000
Single Lithium-Ion Conducting Polymer Electrolytes Based on a Super-Delocalized Polyanion Ma, Qiang; Zhang, Heng; Zhou, Chongwang Angewandte Chemie International Edition, Vol. 55, Issue 7 https://doi.org/10.1002/anie.201509299	journal	January 2016
A Precision Ethylene-Styrene Copolymer with High Styrene Content from Ring-Opening Metathesis Polymerization of 4-Phenylcyclopentene Neary, William J.; Kennemur, Justin G. Macromolecular Rapid Communications, Vol. 37, Issue 12 https://doi.org/10.1002/marc.201600121	journal	April 2016
Precision Polyelectrolytes with Phenylsulfonic Acid Branches at Every Five Carbons Kendrick, Aaron; Neary, William J.; Delgado, Jose D. Macromolecular Rapid Communications, Vol. 39, Issue 14 https://doi.org/10.1002/marc.201800145	journal	May 2018
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers Abbott, Lauren J.; Hart, Kyle E.; Colina, Coray M. Theoretical Chemistry Accounts, Vol. 132, Issue 3 https://doi.org/10.1007/s00214-013-1334-z	journal	January 2013
GROMACS: A message-passing parallel molecular dynamics implementation Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. Computer Physics Communications, Vol. 91, Issue 1-3 https://doi.org/10.1016/0010-4655(95)00042-e	journal	September 1995
Quiet high-resolution computer models of a plasma Hockney, R. W.; Goel, S. P.; Eastwood, J. W. Journal of Computational Physics, Vol. 14, Issue 2 https://doi.org/10.1016/0021-9991(74)90010-2	journal	February 1974
Poly[lithium methacrylate-co-oligo(oxyethylene)methacrylate] as a solid electrolyte with high ionic conductivity Kobayashi, N.; Uchiyama, M.; Tsuchida, E. Solid State Ionics, Vol. 17, Issue 4 https://doi.org/10.1016/0167-2738(85)90075-x	journal	November 1985
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Single-ion polymer electrolytes based on a delocalized polyanion for lithium batteries Meziane, Rachid; Bonnet, Jean-Pierre; Courty, Matthieu Electrochimica Acta, Vol. 57 https://doi.org/10.1016/j.electacta.2011.03.074	journal	December 2011
Recent Advances in Innovative Polymer Electrolytes based on Poly(ionic liquid)s Shaplov, Alexander S.; Marcilla, Rebeca; Mecerreyes, David Electrochimica Acta, Vol. 175 https://doi.org/10.1016/j.electacta.2015.03.038	journal	September 2015
Fundamental parameters governing ion conductivity in polymer electrolytes Kisliuk, A.; Bocharova, V.; Popov, I. Electrochimica Acta, Vol. 299 https://doi.org/10.1016/j.electacta.2018.12.143	journal	March 2019
Highly decoupled ionic and protonic solid electrolyte systems, in relation to other relaxing systems and their energy landscapes Mizuno, F.; Belieres, J. -P.; Kuwata, N. Journal of Non-Crystalline Solids, Vol. 352, Issue 42-49 https://doi.org/10.1016/j.jnoncrysol.2006.06.006	journal	November 2006
Study of lithium conducting single ion conductor based on polystyrene sulfonate for lithium battery application Shubha, Nageswaran; Zhu, Haijin; Forsyth, Maria Polymer, Vol. 99 https://doi.org/10.1016/j.polymer.2016.07.090	journal	September 2016
Polymerized ionic liquid diblock copolymer as solid-state electrolyte and separator in lithium-ion battery Nykaza, Jacob R.; Savage, Alice M.; Pan, Qiwei Polymer, Vol. 101 https://doi.org/10.1016/j.polymer.2016.08.100	journal	September 2016
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers Abraham, Mark James; Murtola, Teemu; Schulz, Roland SoftwareX, Vol. 1-2 https://doi.org/10.1016/j.softx.2015.06.001	journal	September 2015
Polymer architecture effect on sodium ion transport in PSTFSI-based ionomers: A molecular dynamics study Chen, Xingyu; Chen, Fangfang; Liu, Ming S. Solid State Ionics, Vol. 288 https://doi.org/10.1016/j.ssi.2015.12.004	journal	May 2016
Viscoelastic, Mechanical, and Glasstomeric Properties of Precision Polyolefins Containing a Phenyl Branch at Every Five Carbons Kieber, Robert J.; Neary, William J.; Kennemur, Justin G. Industrial & Engineering Chemistry Research, Vol. 57, Issue 14 https://doi.org/10.1021/acs.iecr.7b05395	journal	March 2018
Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R. Journal of Chemical Theory and Computation, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jctc.6b00824	journal	November 2016
Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations Doherty, Brian; Zhong, Xiang; Gathiaka, Symon Journal of Chemical Theory and Computation, Vol. 13, Issue 12 https://doi.org/10.1021/acs.jctc.7b00520	journal	November 2017
Ion-Specific Effects in Carboxylate Binding Sites Stevens, Mark J.; Rempe, Susan L. B. The Journal of Physical Chemistry B, Vol. 120, Issue 49 https://doi.org/10.1021/acs.jpcb.6b10641	journal	November 2016
Hydration and Ion Pairing in Aqueous Mg ²⁺ and Zn ²⁺ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations Duboué-Dijon, Elise; Mason, Philip E.; Fischer, Henry E. The Journal of Physical Chemistry B, Vol. 122, Issue 13 https://doi.org/10.1021/acs.jpcb.7b09612	journal	October 2017
Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization Melcr, Josef; Martinez-Seara, Hector; Nencini, Ricky The Journal of Physical Chemistry B, Vol. 122, Issue 16 https://doi.org/10.1021/acs.jpcb.7b12510	journal	April 2018
General Trend of a Negative Li Effective Charge in Ionic Liquid Electrolytes Molinari, Nicola; Mailoa, Jonathan P.; Kozinsky, Boris The Journal of Physical Chemistry Letters, Vol. 10, Issue 10 https://doi.org/10.1021/acs.jpclett.9b00798	journal	April 2019
Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics Mason, Philip E.; Jungwirth, Pavel; Duboué-Dijon, Elise The Journal of Physical Chemistry Letters, Vol. 10, Issue 12 https://doi.org/10.1021/acs.jpclett.9b01309	journal	May 2019
Ion Conduction in Polymerized Ionic Liquids with Different Pendant Groups Fan, Fei; Wang, Yangyang; Hong, Tao Macromolecules, Vol. 48, Issue 13 https://doi.org/10.1021/acs.macromol.5b00257	journal	June 2015
Nanoscale Structure and Morphology of Sulfonated Polyphenylenes via Atomistic Simulations Abbott, Lauren J.; Frischknecht, Amalie L. Macromolecules, Vol. 50, Issue 3 https://doi.org/10.1021/acs.macromol.6b02232	journal	January 2017
Unveiling the Ion Conduction Mechanism in Imidazolium-Based Poly(ionic liquids): A Comprehensive Investigation of the Structure-to-Transport Interplay Delhorbe, Virginie; Bresser, Dominic; Mendil-Jakani, Hakima Macromolecules, Vol. 50, Issue 11 https://doi.org/10.1021/acs.macromol.7b00197	journal	May 2017
Decoupling Mechanical and Conductive Dynamics of Polymeric Ionic Liquids via a Trivalent Anion Additive Bartels, Joshua; Sanoja, Gabriel E.; Evans, Christopher M. Macromolecules, Vol. 50, Issue 22 https://doi.org/10.1021/acs.macromol.7b01351	journal	November 2017
Design Rules for Highly Conductive Polymeric Ionic Liquids from Molecular Dynamics Simulations Cheng, Yizi; Yang, Junhong; Hung, Jui-Hsiang Macromolecules, Vol. 51, Issue 17 https://doi.org/10.1021/acs.macromol.8b00572	journal	August 2018
Fundamental Limitations of Ionic Conductivity in Polymerized Ionic Liquids Stacy, Eric W.; Gainaru, Catalin P.; Gobet, Mallory Macromolecules, Vol. 51, Issue 21 https://doi.org/10.1021/acs.macromol.8b01221	journal	October 2018
Monodisperse and Telechelic Polyethylenes Form Extended Chain Crystals with Ionic Layers Yan, Lu; Häußler, Manuel; Bauer, Julia Macromolecules, Vol. 52, Issue 13 https://doi.org/10.1021/acs.macromol.9b00962	journal	June 2019
Chain and Ion Dynamics in Precise Polyethylene Ionomers Frischknecht, Amalie L.; Paren, Benjamin A.; Middleton, L. Robert Macromolecules, Vol. 52, Issue 20 https://doi.org/10.1021/acs.macromol.9b01712	journal	October 2019
Periodic Polyethylene Sulfonates from Polyesterification: Bulk and Nanoparticle Morphologies and Ionic Conductivities Rank, Christina; Yan, Lu; Mecking, Stefan Macromolecules, Vol. 52, Issue 21 https://doi.org/10.1021/acs.macromol.9b01762	journal	October 2019
Ionomers from Step-Growth Polymerization: Highly Ordered Ionic Aggregates and Ion Conduction Yan, Lu; Hoang, Lauren; Winey, Karen I. Macromolecules, Vol. 53, Issue 5 https://doi.org/10.1021/acs.macromol.9b02220	journal	February 2020
Perspectives for Polymer Electrolytes: A View from Fundamentals of Ionic Conductivity Bocharova, V.; Sokolov, A. P. Macromolecules, Vol. 53, Issue 11 https://doi.org/10.1021/acs.macromol.9b02742	journal	April 2020
Promising Routes to a High Li ⁺ Transference Number Electrolyte for Lithium Ion Batteries Diederichsen, Kyle M.; McShane, Eric J.; McCloskey, Bryan D. ACS Energy Letters, Vol. 2, Issue 11 https://doi.org/10.1021/acsenergylett.7b00792	journal	October 2017
Quantifying Single-Ion Transport in Percolated Ionic Aggregates of Polymer Melts Bollinger, Jonathan A.; Stevens, Mark J.; Frischknecht, Amalie L. ACS Macro Letters, Vol. 9, Issue 4 https://doi.org/10.1021/acsmacrolett.0c00139	journal	April 2020
Polymerized Ionic Liquids: Correlation of Ionic Conductivity with Nanoscale Morphology and Counterion Volume Iacob, Ciprian; Matsumoto, Atsushi; Brennan, Marissa ACS Macro Letters, Vol. 6, Issue 9 https://doi.org/10.1021/acsmacrolett.7b00335	journal	August 2017
Structure and Nanostructure in Ionic Liquids Hayes, Robert; Warr, Gregory G.; Atkin, Rob Chemical Reviews, Vol. 115, Issue 13 https://doi.org/10.1021/cr500411q	journal	June 2015
Optimization of the OPLS-AA Force Field for Long Hydrocarbons Siu, Shirley W. I.; Pluhackova, Kristyna; Böckmann, Rainer A. Journal of Chemical Theory and Computation, Vol. 8, Issue 4 https://doi.org/10.1021/ct200908r	journal	March 2012
Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions Jensen, Kasper P.; Jorgensen, William L. Journal of Chemical Theory and Computation, Vol. 2, Issue 6 https://doi.org/10.1021/ct600252r	journal	August 2006
Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules Leontyev, I. V.; Stuchebrukhov, A. A. Journal of Chemical Theory and Computation, Vol. 6, Issue 5 https://doi.org/10.1021/ct9005807	journal	April 2010
Nanoscale Morphology in Precisely Sequenced Poly(ethylene- co -acrylic acid) Zinc Ionomers Seitz, Michelle E.; Chan, Christopher D.; Opper, Kathleen L. Journal of the American Chemical Society, Vol. 132, Issue 23 https://doi.org/10.1021/ja101991d	journal	June 2010
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Gyroid and Other Ordered Morphologies in Single-Ion Conducting Polymers and Their Impact on Ion Conductivity Yan, Lu; Rank, Christina; Mecking, Stefan Journal of the American Chemical Society, Vol. 142, Issue 2 https://doi.org/10.1021/jacs.9b09701	journal	December 2019
Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds Zhao, Yuan H.; Abraham, Michael H.; Zissimos, Andreas M. The Journal of Organic Chemistry, Vol. 68, Issue 19 https://doi.org/10.1021/jo034808o	journal	September 2003
Structure and Energetics of Li ⁺ –(BF ₄ ^– ) _n , Li ⁺ –(FSI ^– ) _n , and Li ⁺ –(TFSI ^– ) _n : Ab Initio and Polarizable Force Field Approaches Bauschlicher, Charles W.; Haskins, Justin B.; Bucholz, Eric W. The Journal of Physical Chemistry B, Vol. 118, Issue 36 https://doi.org/10.1021/jp506422p	journal	August 2014
Molecular Force Field for Ionic Liquids IV: Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions Canongia Lopes, José N.; Pádua, Agílio A. H.; Shimizu, Karina The Journal of Physical Chemistry B, Vol. 112, Issue 16 https://doi.org/10.1021/jp800281e	journal	April 2008
Consistent van der Waals Radii for the Whole Main Group Mantina, Manjeera; Chamberlin, Adam C.; Valero, Rosendo The Journal of Physical Chemistry A, Vol. 113, Issue 19 https://doi.org/10.1021/jp8111556	journal	May 2009
A new multiplet-cluster model for the morphology of random ionomers Eisenberg, A.; Hird, B.; Moore, R. B. Macromolecules, Vol. 23, Issue 18 https://doi.org/10.1021/ma00220a012	journal	September 1990
Detailed Atomistic Simulation of the Segmental Dynamics and Barrier Properties of Amorphous Poly(ethylene terephthalate) and Poly(ethylene isophthalate) Karayiannis, Nikos Ch.; Mavrantzas, Vlasis G.; Theodorou, Doros N. Macromolecules, Vol. 37, Issue 8 https://doi.org/10.1021/ma0352577	journal	April 2004
Polymerized Ionic Liquids via Hydroboration Polymerization as Single Ion Conductive Polymer Electrolytes Matsumi, Noriyoshi; Sugai, Kazunori; Miyake, Masufumi Macromolecules, Vol. 39, Issue 20 https://doi.org/10.1021/ma060472j	journal	October 2006
Synthesis and Morphology of Well-Defined Poly(ethylene- co -acrylic acid) Copolymers Baughman, Travis W.; Chan, Christopher D.; Winey, Karen I. Macromolecules, Vol. 40, Issue 18 https://doi.org/10.1021/ma070841r	journal	September 2007
Multi-Length Scale Morphology of Poly(ethylene oxide)-Based Sulfonate Ionomers with Alkali Cations at Room Temperature Wang, Wenqin; Liu, Wenjuan; Tudryn, Gregory J. Macromolecules, Vol. 43, Issue 9 https://doi.org/10.1021/ma100379j	journal	May 2010
Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity Larsen, Gregory S.; Lin, Ping; Hart, Kyle E. Macromolecules, Vol. 44, Issue 17 https://doi.org/10.1021/ma200345v	journal	September 2011
Dynamics of Model Ionomer Melts of Various Architectures Hall, Lisa M.; Stevens, Mark J.; Frischknecht, Amalie L. Macromolecules, Vol. 45, Issue 19 https://doi.org/10.1021/ma301308n	journal	September 2012
Influence of Cation Type on Ionic Aggregates in Precise Ionomers Bolintineanu, Dan S.; Stevens, Mark J.; Frischknecht, Amalie L. Macromolecules, Vol. 46, Issue 13 https://doi.org/10.1021/ma400848m	journal	June 2013
Room Temperature Morphologies of Precise Acid- and Ion-Containing Polyethylenes Buitrago, C. Francisco; Jenkins, Janelle E.; Opper, Kathleen L. Macromolecules, Vol. 46, Issue 22 https://doi.org/10.1021/ma4013169	journal	November 2013
Structure and Dynamics of Coarse-Grained Ionomer Melts in an External Electric Field Ting, Christina L.; Stevens, Mark J.; Frischknecht, Amalie L. Macromolecules, Vol. 48, Issue 3 https://doi.org/10.1021/ma501916z	journal	January 2015
Direct Comparisons of X-ray Scattering and Atomistic Molecular Dynamics Simulations for Precise Acid Copolymers and Ionomers Buitrago, C. Francisco; Bolintineanu, Dan S.; Seitz, Michelle E. Macromolecules, Vol. 48, Issue 4 https://doi.org/10.1021/ma5022117	journal	January 2015
Atomistic Simulations Predict a Surprising Variety of Morphologies in Precise Ionomers Bolintineanu, Dan S.; Stevens, Mark J.; Frischknecht, Amalie L. ACS Macro Letters, Vol. 2, Issue 3 https://doi.org/10.1021/mz300611n	journal	February 2013
Issues and challenges facing rechargeable lithium batteries Tarascon, J.-M.; Armand, M. Nature, Vol. 414, Issue 6861, p. 359-367 https://doi.org/10.1038/35104644	journal	November 2001
Lithium battery chemistries enabled by solid-state electrolytes Manthiram, Arumugam; Yu, Xingwen; Wang, Shaofei Nature Reviews Materials, Vol. 2, Issue 4 https://doi.org/10.1038/natrevmats.2016.103	journal	February 2017
Ionic-liquid materials for the electrochemical challenges of the future Armand, Michel; Endres, Frank; MacFarlane, Douglas R. Nature Materials, Vol. 8, Issue 8, p. 621-629 https://doi.org/10.1038/nmat2448	journal	July 2009
Self-assembled highly ordered acid layers in precisely sulfonated polyethylene produce efficient proton transport Trigg, Edward B.; Gaines, Taylor W.; Maréchal, Manuel Nature Materials, Vol. 17, Issue 8 https://doi.org/10.1038/s41563-018-0097-2	journal	May 2018
Ion conduction and phase morphology in sulfonate copolymer ionomers based on ionic liquid–sodium cation mixtures Mohd Noor, Siti Aminah; Gunzelmann, Daniel; Sun, Jiazeng J. Mater. Chem. A, Vol. 2, Issue 2 https://doi.org/10.1039/c3ta13835f	journal	January 2014
Decoupled ion conduction in poly(2-acrylamido-2-methyl-1-propane-sulfonic acid) homopolymers Noor, Siti Aminah Mohd; Sun, Jiazeng; MacFarlane, Douglas R. J. Mater. Chem. A, Vol. 2, Issue 42 https://doi.org/10.1039/c4ta03998j	journal	January 2014
Increased ion conduction in dual cation [sodium][tetraalkylammonium] poly[4-styrenesulfonyl(trifluoromethylsulfonyl)imide-co-ethylacrylate] ionomers Li, Jiaye; Zhu, Haijin; Wang, Xiaoen Journal of Materials Chemistry A, Vol. 3, Issue 39 https://doi.org/10.1039/c5ta04407c	journal	January 2015
Single lithium-ion conducting solid polymer electrolytes: advances and perspectives Zhang, Heng; Li, Chunmei; Piszcz, Michal Chemical Society Reviews, Vol. 46, Issue 3 https://doi.org/10.1039/c6cs00491a	journal	January 2017
Status and prospects of polymer electrolytes for solid-state Li–O ₂ (air) batteries Yi, Jin; Guo, Shaohua; He, Ping Energy & Environmental Science, Vol. 10, Issue 4 https://doi.org/10.1039/c6ee03499c	journal	January 2017
Non-solvating, side-chain polymer electrolytes as lithium single-ion conductors: synthesis and ion transport characterization Liu, Jiacheng; Pickett, Phillip D.; Park, Bumjun Polymer Chemistry, Vol. 11, Issue 2 https://doi.org/10.1039/c9py01035a	journal	January 2020
Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects Leontyev, I. V.; Vener, M. V.; Rostov, I. V. The Journal of Chemical Physics, Vol. 119, Issue 15 https://doi.org/10.1063/1.1605944	journal	October 2003
Canonical sampling through velocity rescaling Bussi, Giovanni; Donadio, Davide; Parrinello, Michele The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2408420	journal	January 2007
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
Gyration tensor based analysis of the shapes of polymer chains in an attractive spherical cage Arkın, Handan; Janke, Wolfhard The Journal of Chemical Physics, Vol. 138, Issue 5 https://doi.org/10.1063/1.4788616	journal	February 2013
Structure and mechanisms underlying ion transport in ternary polymer electrolytes containing ionic liquids Mogurampelly, Santosh; Ganesan, Venkat The Journal of Chemical Physics, Vol. 146, Issue 7 https://doi.org/10.1063/1.4976131	journal	February 2017
The evolution of acidic and ionic aggregates in ionomers during microsecond simulations Frischknecht, Amalie L.; Winey, Karen I. The Journal of Chemical Physics, Vol. 150, Issue 6 https://doi.org/10.1063/1.5085069	journal	February 2019
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Pronk, Sander; Páll, Szilárd; Schulz, Roland Bioinformatics, Vol. 29, Issue 7 https://doi.org/10.1093/bioinformatics/btt055	journal	February 2013
Superionic behavior in polyethylene-oxide–based single-ion conductors Lin, Kan-Ju; Maranas, Janna K. Physical Review E, Vol. 88, Issue 5 https://doi.org/10.1103/physreve.88.052602	journal	November 2013
Clustering effects in ionic polymers: Molecular dynamics simulations Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S. Physical Review E, Vol. 92, Issue 2 https://doi.org/10.1103/physreve.92.022601	journal	August 2015
Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S. Physical Review Letters, Vol. 116, Issue 15 https://doi.org/10.1103/physrevlett.116.158001	journal	April 2016
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/s0567739476001551	journal	September 1976

Similar Records

Effects of Ionic Group Distribution on the Structure and Dynamics of Amorphous Polymer Melts

Journal Article · Wed Dec 22 19:00:00 EST 2021 · Macromolecules · OSTI ID:2299527

The Role of Backbone Polarity on Aggregation and Conduction of Ions in Polymer Electrolytes

Journal Article · Thu Apr 02 20:00:00 EDT 2020 · Journal of the American Chemical Society · OSTI ID:1767659

Quantifying Single-Ion Transport in Percolated Ionic Aggregates of Polymer Melts

Journal Article · Wed Apr 01 20:00:00 EDT 2020 · ACS Macro Letters · OSTI ID:1614784

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
cations
charge transport
ions
oxygen
polymers

Percolated Ionic Aggregate Morphologies and Decoupled Ion Transport in Precise Sulfonated Polymers Synthesized by Ring-Opening Metathesis Polymerization

Citation Formats

References (85)

Similar Records

Related Subjects