Liquid state theory of the structure of model polymerized ionic liquids

Das, Ankita; Mei, Baicheng; Sokolov, Alexei P.; Kumar, Rajeev; Schweizer, Kenneth S.

doi:10.1063/5.0214334

Liquid state theory of the structure of model polymerized ionic liquids

Journal Article · Tue Aug 13 00:00:00 EDT 2024 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0214334· OSTI ID:2405196

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University of Illinois at Urbana-Champaign, IL (United States); University of Illinois @Urbana-Champaign, Illinois, USA
University of Illinois at Urbana-Champaign, IL (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); University of Tennessee, Knoxville, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

We employ polymer integral equation theory to study a simplified model of semiflexible polymerized ionic liquids (PolyILs) that interact via hard core repulsions and short range screened Coulomb interactions. The multi-scale structure in real and Fourier space of PolyILs (ions chosen to mimic Li, Na, K, Br, PF₆, and TFSI) are determined as a function of melt density, Coulomb interaction strength, and ion size. Comparisons with a homopolymer melt, a neutral polymer–solvent-like athermal mixture, and an atomic ionic liquid are carried out to elucidate the distinct manner that ions mediate changes of polymer packing, the role of excluded volume effects, and the influence of chain connectivity, respectively. The effect of Coulomb strength depends in a rich manner on ion size and density, reflecting the interplay of steric packing, ion adsorption, and charge layering. Ion-mediated bridging of monomers is found, which intensifies for larger ions. Intermediate range charge layering correlations are characterized by a many-body screening length that grows with PolyIL density, cooling, and Coulomb strength, in disagreement with Debye–Hückel theory, but in accord with experiments. Qualitative differences in the collective structure, including an ion-size-dependent bifurcation of the polymer structure factor peak and pair correlation function, are predicted. The monomer cage order parameter increases significantly, but its collective ion counterpart decreases, as ions become smaller. Such behaviors allow one to categorize PolyILs into two broad classes of small and large ions. Furthermore, dynamical implications of the predicted structural results are qualitatively discussed.

View Accepted Manuscript (DOE)

Research Organization:: University of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2405196

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 161; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

References (95)

Integral Equation Theories of the Structure, Thermodynamics, and Phase Transitions of Polymer Fluids Schweizer, Kenneth S.; Curro, John G. Advances in Chemical Physics, Vol. 98 https://doi.org/10.1002/9780470141571.ch1	book	January 2007
Recent Progress of the Solid-State Electrolytes for High-Energy Metal-Based Batteries Fan, Lei; Wei, Shuya; Li, Siyuan Advanced Energy Materials, Vol. 8, Issue 11 https://doi.org/10.1002/aenm.201702657	journal	January 2018
Roles of chain stiffness and segmental rattling in ionomer glass formation Ruan, Dihui; Simmons, David S. Journal of Polymer Science Part B: Polymer Physics, Vol. 53, Issue 20 https://doi.org/10.1002/polb.23788	journal	August 2015
Influence of side chain linker length on ion-transport properties of polymeric ionic liquids Keith, Jordan R.; Mogurampelly, Santosh; Wheatle, Bill K. Journal of Polymer Science Part B: Polymer Physics, Vol. 55, Issue 23 https://doi.org/10.1002/polb.24440	journal	September 2017
Solution of the Yukawa closure of the Ornstein-Zernike equation H�ye, J. S.; Blum, L. Journal of Statistical Physics, Vol. 16, Issue 5 https://doi.org/10.1007/bf01013184	journal	May 1977
A review of polymer electrolytes: fundamental, approaches and applications Ngai, Koh Sing; Ramesh, S.; Ramesh, K. Ionics, Vol. 22, Issue 8 https://doi.org/10.1007/s11581-016-1756-4	journal	June 2016
Molecular Volume Effects on the Dynamics of Polymerized Ionic Liquids and their Monomers Choi, U. Hyeok; Mittal, Anuj; Price, Terry L. Electrochimica Acta, Vol. 175 https://doi.org/10.1016/j.electacta.2014.12.140	journal	September 2015
Beyond PEO—Alternative host materials for Li + -conducting solid polymer electrolytes Mindemark, Jonas; Lacey, Matthew J.; Bowden, Tim Progress in Polymer Science, Vol. 81 https://doi.org/10.1016/j.progpolymsci.2017.12.004	journal	June 2018
Coarse-Grained Modeling of Ion-Containing Polymers Zhu, Zhenghao; Luo, Xubo; Paddison, Stephen J. Chemical Reviews, Vol. 122, Issue 12 https://doi.org/10.1021/acs.chemrev.1c00913	journal	May 2022
Quantitative Evidence of Mobile Ion Hopping in Polymerized Ionic Liquids Liu, Hongjun; Luo, Xubo; Sokolov, Alexei P. The Journal of Physical Chemistry B, Vol. 125, Issue 1 https://doi.org/10.1021/acs.jpcb.0c06916	journal	January 2021
Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids Bocharova, V.; Wojnarowska, Z.; Cao, Peng-Fei The Journal of Physical Chemistry B, Vol. 121, Issue 51 https://doi.org/10.1021/acs.jpcb.7b09423	journal	December 2017
The Electrostatic Screening Length in Concentrated Electrolytes Increases with Concentration Smith, Alexander M.; Lee, Alpha A.; Perkin, Susan The Journal of Physical Chemistry Letters, Vol. 7, Issue 12 https://doi.org/10.1021/acs.jpclett.6b00867	journal	May 2016
Influence of Electronic Polarization on the Structure of Ionic Liquids McDaniel, Jesse G.; Yethiraj, Arun The Journal of Physical Chemistry Letters, Vol. 9, Issue 16 https://doi.org/10.1021/acs.jpclett.8b02120	journal	August 2018
Segmental Dynamics Measured by Quasi-Elastic Neutron Scattering and Ion Transport in Chemically Distinct Polymer Electrolytes Mongcopa, Katrina Irene S.; Gribble, Daniel A.; Loo, Whitney S. Macromolecules, Vol. 53, Issue 7 https://doi.org/10.1021/acs.macromol.0c00091	journal	March 2020
Microscopic Theory of the Effect of Caging and Physical Bonding on Segmental Relaxation in Associating Copolymer Liquids Ghosh, Ashesh; Schweizer, Kenneth S. Macromolecules, Vol. 53, Issue 11 https://doi.org/10.1021/acs.macromol.0c00415	journal	May 2020
Bridging-Controlled Network Microstructure and Long-Wavelength Fluctuations in Silica–Poly(2-vinylpyridine) Nanocomposites: Experimental Results and Theoretical Analysis Zhou, Yuxing; Yavitt, Benjamin M.; Zhou, Zhengping Macromolecules, Vol. 53, Issue 16 https://doi.org/10.1021/acs.macromol.0c01391	journal	August 2020
PRISM Theory of Local Structure and Phase Behavior of Dense Polymer Nanocomposites: Improved Closure Approximation and Comparison with Simulation Zhou, Yuxing; Schweizer, Kenneth S. Macromolecules, Vol. 53, Issue 22 https://doi.org/10.1021/acs.macromol.0c02077	journal	November 2020
Molecular Dynamics Simulations of Ion-Containing Polymers Using Generic Coarse-Grained Models Shen, Kuan-Hsuan; Fan, Mengdi; Hall, Lisa M. Macromolecules, Vol. 54, Issue 5 https://doi.org/10.1021/acs.macromol.0c02557	journal	February 2021
Experimental Tests of a Theoretically Predicted Noncausal Correlation between Dynamics and Thermodynamics in Glass-forming Polymer Melts Mei, Baicheng; Zhou, Yuxing; Schweizer, Kenneth S. Macromolecules, Vol. 54, Issue 21 https://doi.org/10.1021/acs.macromol.1c01633	journal	October 2021
Influence of Ionic Interaction Strength on Glass Formation of an Ion-Containing Polymer Melt Yang, Zhenyue; Xu, Xiaolei; Xu, Wen-Sheng Macromolecules, Vol. 54, Issue 20 https://doi.org/10.1021/acs.macromol.1c01719	journal	October 2021
Structural Relaxation and Vitrification in Dense Cross-Linked Polymer Networks: Simulation, Theory, and Experiment Mei, Baicheng; Lin, Tsai-Wei; Sheridan, Grant S. Macromolecules, Vol. 55, Issue 10 https://doi.org/10.1021/acs.macromol.2c00277	journal	May 2022
Explicit Polarization in Coarse-Grained Simulations of Ionomer Melts Balzer, Christopher; Frischknecht, Amalie L. Macromolecules, Vol. 55, Issue 22 https://doi.org/10.1021/acs.macromol.2c01608	journal	November 2022
Molecular Dynamics Investigation of the Pressure Dependence of Glass Formation in a Charged Polymer Melt Yang, Zhenyue; Xu, Xiaolei; Douglas, Jack F. Macromolecules, Vol. 56, Issue 11 https://doi.org/10.1021/acs.macromol.3c00317	journal	May 2023
Pivotal Roles of Triple Screening-Topological, Electrostatic, and Hydrodynamic-On Dynamics in Semidilute Polyelectrolyte Solutions Kumar, Rajeev; Slim, Ali H.; Faraone, Antonio Macromolecules, Vol. 57, Issue 6 https://doi.org/10.1021/acs.macromol.3c02564	journal	March 2024
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
Nonuniversal Coupling of Cage Scale Hopping and Collective Elastic Distortion as the Origin of Dynamic Fragility Diversity in Glass-Forming Polymer Liquids Xie, Shi-Jie; Schweizer, Kenneth S. Macromolecules, Vol. 49, Issue 24 https://doi.org/10.1021/acs.macromol.6b02272	journal	December 2016
Alkyl Chain Length Dependence of Backbone-to-Backbone Distance in Polymerized Ionic Liquids: An Atomistic Simulation Perspective on Scattering Liu, Hongjun; Paddison, Stephen J. Macromolecules, Vol. 50, Issue 7 https://doi.org/10.1021/acs.macromol.6b02708	journal	March 2017
Effect of Chain Rigidity on the Decoupling of Ion Motion from Segmental Relaxation in Polymerized Ionic Liquids: Ambient and Elevated Pressure Studies Wojnarowska, Zaneta; Feng, Hongbo; Fu, Yao Macromolecules, Vol. 50, Issue 17 https://doi.org/10.1021/acs.macromol.7b01217	journal	August 2017
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
Ion Transport in Glassy Polymerized Ionic Liquids: Unraveling the Impact of the Molecular Structure Heres, Maximilian; Cosby, Tyler; Mapesa, Emmanuel Urandu Macromolecules, Vol. 52, Issue 1 https://doi.org/10.1021/acs.macromol.8b01273	journal	December 2018
Ion Transport in Pendant and Backbone Polymerized Ionic Liquids Kuray, Preeya; Noda, Takeru; Matsumoto, Atsushi Macromolecules, Vol. 52, Issue 17 https://doi.org/10.1021/acs.macromol.8b02682	journal	August 2019
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
Improved Single-Ion Conductivity of Polymer Electrolyte via Accelerated Segmental Dynamics Zhao, Sheng; Zhang, Yiman; Pham, Hoang ACS Applied Energy Materials, Vol. 3, Issue 12 https://doi.org/10.1021/acsaem.0c02079	journal	December 2020
Unraveling the Role of Neutral Units for Single-Ion Conducting Polymer Electrolytes Zhao, Sheng; Song, Shenghan; Wang, Yingqi ACS Applied Materials & Interfaces, Vol. 13, Issue 43 https://doi.org/10.1021/acsami.1c15641	journal	October 2021
Molecular Dynamics Simulations of Polymerized Ionic Liquids: Mechanism of Ion Transport with Different Anions Luo, Xubo; Liu, Hongjun; Paddison, Stephen J. ACS Applied Polymer Materials, Vol. 3, Issue 1 https://doi.org/10.1021/acsapm.0c00834	journal	December 2020
Design of Polymeric Zwitterionic Solid Electrolytes with Superionic Lithium Transport Jones, Seamus D.; Nguyen, Howie; Richardson, Peter M. ACS Central Science, Vol. 8, Issue 2 https://doi.org/10.1021/acscentsci.1c01260	journal	January 2022
Glass Transition Temperature and Ion Binding Determine Conductivity and Lithium–Ion Transport in Polymer Electrolytes Schauser, Nicole S.; Nikolaev, Andrei; Richardson, Peter M. ACS Macro Letters, Vol. 10, Issue 1 https://doi.org/10.1021/acsmacrolett.0c00788	journal	December 2020
Direct Comparison of Atomistic Molecular Dynamics Simulations and X-ray Scattering of Polymerized Ionic Liquids Liu, Hongjun; Paddison, Stephen J. ACS Macro Letters, Vol. 5, Issue 4 https://doi.org/10.1021/acsmacrolett.6b00061	journal	March 2016
Role of Tethered Ion Placement on Polymerized Ionic Liquid Structure and Conductivity: Pendant versus Backbone Charge Placement Evans, Christopher M.; Bridges, Colin R.; Sanoja, Gabriel E. ACS Macro Letters, Vol. 5, Issue 8 https://doi.org/10.1021/acsmacrolett.6b00534	journal	July 2016
Influence of Dielectric Constant on Ionic Transport in Polyether-Based Electrolytes Wheatle, Bill K.; Keith, Jordan R.; Mogurampelly, Santosh ACS Macro Letters, Vol. 6, Issue 12 https://doi.org/10.1021/acsmacrolett.7b00810	journal	November 2017
Effect of Polymer Polarity on Ion Transport: A Competition between Ion Aggregation and Polymer Segmental Dynamics Wheatle, Bill K.; Lynd, Nathaniel A.; Ganesan, Venkat ACS Macro Letters, Vol. 7, Issue 10 https://doi.org/10.1021/acsmacrolett.8b00594	journal	September 2018
Decoupling Ion Transport and Matrix Dynamics to Make High Performance Solid Polymer Electrolytes Jones, Seamus D.; Bamford, James; Fredrickson, Glenn H. ACS Polymers Au, Vol. 2, Issue 6 https://doi.org/10.1021/acspolymersau.2c00024	journal	September 2022
Nano-Segregated Polymeric Film Exhibiting High Ionic Conductivities Kishimoto, Kenji; Suzawa, Tomoyuki; Yokota, Tomoki Journal of the American Chemical Society, Vol. 127, Issue 44 https://doi.org/10.1021/ja0549594	journal	November 2005
Mechanisms Underlying Ion Transport in Polymerized Ionic Liquids Mogurampelly, Santosh; Keith, Jordan R.; Ganesan, Venkat Journal of the American Chemical Society, Vol. 139, Issue 28 https://doi.org/10.1021/jacs.7b05579	journal	July 2017
How Is Charge Transport Different in Ionic Liquids and Electrolyte Solutions? Kashyap, Hemant K.; Annapureddy, Harsha V. R.; Raineri, Fernando O. The Journal of Physical Chemistry B, Vol. 115, Issue 45 https://doi.org/10.1021/jp204182c	journal	November 2011
Ion Transport in Glassy Polymer Electrolytes Imrie, C. T.; Ingram, M. D.; McHattie, G. S. The Journal of Physical Chemistry B, Vol. 103, Issue 20 https://doi.org/10.1021/jp983968e	journal	May 1999
Unified Theory of Activated Relaxation in Liquids over 14 Decades in Time Mirigian, Stephen; Schweizer, Kenneth S. The Journal of Physical Chemistry Letters, Vol. 4, Issue 21 https://doi.org/10.1021/jz4018943	journal	October 2013
A statistical theory of weakly charged polyelectrolytes: fluctuations, equation of state and microphase separation Borue, V. Yu.; Erukhimovich, I. Ya. Macromolecules, Vol. 21, Issue 11 https://doi.org/10.1021/ma00189a019	journal	November 1988
Impact of Monomer Sequence, Composition and Chemical Heterogeneity on Copolymer-Mediated Effective Interactions between Nanoparticles in Melts Hall, Lisa M.; Schweizer, Kenneth S. Macromolecules, Vol. 44, Issue 8 https://doi.org/10.1021/ma200079z	journal	April 2011
Decoupling Ionic Conductivity from Structural Relaxation: A Way to Solid Polymer Electrolytes? Agapov, A. L.; Sokolov, A. P. Macromolecules, Vol. 44, Issue 11 https://doi.org/10.1021/ma2001096	journal	June 2011
Polymerized Ionic Liquids with Enhanced Static Dielectric Constants Choi, U. Hyeok; Mittal, Anuj; Price, Terry L. Macromolecules, Vol. 46, Issue 3 https://doi.org/10.1021/ma301833j	journal	January 2013
Dielectric and Viscoelastic Responses of Imidazolium-Based Ionomers with Different Counterions and Side Chain Lengths Choi, U. Hyeok; Ye, Yuesheng; Salas de la Cruz, David Macromolecules, Vol. 47, Issue 2 https://doi.org/10.1021/ma402263y	journal	January 2014
Dynamical Theory of Segmental Relaxation and Emergent Elasticity in Supercooled Polymer Melts Mirigian, Stephen; Schweizer, Kenneth S. Macromolecules, Vol. 48, Issue 6 https://doi.org/10.1021/ma5022083	journal	March 2015
Comparing ion transport in ionic liquids and polymerized ionic liquids Xiao, Wangchuan; Yang, Quan; Zhu, Shenlin Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-64689-8	journal	May 2020
Decoupling of ionic conductivity from structural dynamics in polymerized ionic liquids Sangoro, J. R.; Iacob, C.; Agapov, A. L. Soft Matter, Vol. 10, Issue 20 https://doi.org/10.1039/c3sm53202j	journal	January 2014
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
Effects of counterion size and backbone rigidity on the dynamics of ionic polymer melts and glasses Fu, Yao; Bocharova, Vera; Ma, Mengze Phys. Chem. Chem. Phys., Vol. 19, Issue 40 https://doi.org/10.1039/c7cp04249c	journal	January 2017
Influence of molecular weight on ion-transport properties of polymeric ionic liquids Keith, Jordan R.; Mogurampelly, Santosh; Aldukhi, Faisal Physical Chemistry Chemical Physics, Vol. 19, Issue 43 https://doi.org/10.1039/c7cp05489k	journal	January 2017
Nanoscale layers in polymers to promote ion transport Trigg, Edward B.; Winey, Karen I. Molecular Systems Design & Engineering, Vol. 4, Issue 2 https://doi.org/10.1039/c8me00086g	journal	January 2019
Multivalent ion conduction in solid polymer systems Schauser, Nicole S.; Seshadri, Ram; Segalman, Rachel A. Molecular Systems Design & Engineering, Vol. 4, Issue 2 https://doi.org/10.1039/c8me00096d	journal	January 2019
Ion transport in polymeric ionic liquids: recent developments and open questions Ganesan, Venkat Molecular Systems Design & Engineering, Vol. 4, Issue 2 https://doi.org/10.1039/c8me00114f	journal	January 2019
Impact of building block structure on ion transport in cyclopropenium-based polymerized ionic liquids Paren, Benjamin A.; Raghunathan, Ramya; Knudson, Isaac J. Polymer Chemistry, Vol. 10, Issue 22 https://doi.org/10.1039/c9py00396g	journal	January 2019
Activated penetrant dynamics in glass forming liquids: size effects, decoupling, slaving, collective elasticity and correlation with matrix compressibility Mei, Baicheng; Schweizer, Kenneth S. Soft Matter, Vol. 17, Issue 9 https://doi.org/10.1039/d0sm02215b	journal	January 2021
Optimum in ligand density for conductivity in polymer electrolytes Schauser, Nicole S.; Richardson, Peter M.; Nikolaev, Andrei Molecular Systems Design & Engineering, Vol. 6, Issue 12 https://doi.org/10.1039/d1me00089f	journal	January 2021
Penetrant shape effects on activated dynamics and selectivity in polymer melts and networks based on self-consistent cooperative hopping theory Mei, Baicheng; Schweizer, Kenneth S. Soft Matter, Vol. 19, Issue 45 https://doi.org/10.1039/d3sm01139a	journal	January 2023
Theory of the center-of-mass diffusion and viscosity of microstructured and variable sequence copolymer liquids Shi, Guang; Schweizer, Kenneth S. Soft Matter, Vol. 19, Issue 45 https://doi.org/10.1039/d3sm01193c	journal	January 2023
Weakly charged polyelectrolytes in a poor solvent Joanny, J. F.; Leibler, L. Journal de Physique, Vol. 51, Issue 6 https://doi.org/10.1051/jphys:01990005106054500	journal	January 1990
Ion‐Pair Theory of Concentrated Electrolytes. I. Basic Concepts Stillinger, Frank H.; Lovett, Ronald The Journal of Chemical Physics, Vol. 48, Issue 9 https://doi.org/10.1063/1.1669709	journal	May 1968
General Restriction on the Distribution of Ions in Electrolytes Stillinger, Frank H.; Lovett, Ronald The Journal of Chemical Physics, Vol. 49, Issue 5 https://doi.org/10.1063/1.1670358	journal	September 1968
New self-consistent approximations for ionic and polar fluids Ho/ye, J. S.; Stell, G. The Journal of Chemical Physics, Vol. 67, Issue 2 https://doi.org/10.1063/1.434908	journal	July 1977
Studies in statistical mechanics of Coulombic systems. II. Ergodic problems in Monte Carlo simulations of the restricted primitive model Larsen, B.; Rogde, S. A. The Journal of Chemical Physics, Vol. 68, Issue 3 https://doi.org/10.1063/1.435856	journal	February 1978
Studies in statistical mechanics of Coulombic systems. IV. The screened-Coulomb charged hard sphere system and its relation to the restricted primitive model Larsen, B.; Rogde, S. A. The Journal of Chemical Physics, Vol. 72, Issue 4 https://doi.org/10.1063/1.439455	journal	February 1980
Double screening in polyelectrolyte solutions: Limiting laws and crossover formulas Muthukumar, M. The Journal of Chemical Physics, Vol. 105, Issue 12 https://doi.org/10.1063/1.472362	journal	September 1996
Correlated matrix-fluctuation-mediated activated transport of dilute penetrants in glass-forming liquids and suspensions Zhang, Rui; Schweizer, Kenneth S. The Journal of Chemical Physics, Vol. 146, Issue 19 https://doi.org/10.1063/1.4983224	journal	May 2017
Enhanced scattering induced by electrostatic correlations in concentrated solutions of salt-free dipolar and ionic polymers Kumar, Rajeev; Lokitz, Bradley; Long, Timothy E. The Journal of Chemical Physics, Vol. 149, Issue 16 https://doi.org/10.1063/1.5044637	journal	October 2018
Local structure, thermodynamics, and phase behavior of asymmetric particle mixtures: Comparison between integral equation theories and simulation Zhou, Yuxing; Schweizer, Kenneth S. The Journal of Chemical Physics, Vol. 150, Issue 21 https://doi.org/10.1063/1.5099369	journal	June 2019
Microscopic theory of the influence of strong attractive forces on the activated dynamics of dense glass and gel forming fluids Ghosh, Ashesh; Schweizer, Kenneth S. The Journal of Chemical Physics, Vol. 151, Issue 24 https://doi.org/10.1063/1.5129941	journal	December 2019
Activated relaxation in supercooled monodisperse atomic and polymeric WCA fluids: Simulation and ECNLE theory Zhou, Yuxing; Mei, Baicheng; Schweizer, Kenneth S. The Journal of Chemical Physics, Vol. 156, Issue 11 https://doi.org/10.1063/5.0079221	journal	March 2022
Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks Mei, Baicheng; Lin, Tsai-Wei; Sing, Charles E. The Journal of Chemical Physics, Vol. 158, Issue 18 https://doi.org/10.1063/5.0148246	journal	May 2023
Liquid state theory study of the phase behavior and macromolecular scale structure of model biomolecular condensates Shi, Guang; Schweizer, Kenneth S. The Journal of Chemical Physics, Vol. 159, Issue 4 https://doi.org/10.1063/5.0153938	journal	July 2023
Long-range electrostatic screening in ionic liquids Gebbie, Matthew A.; Dobbs, Howard A.; Valtiner, Markus Proceedings of the National Academy of Sciences, Vol. 112, Issue 24 https://doi.org/10.1073/pnas.1508366112	journal	May 2015
Experimental test of a predicted dynamics–structure–thermodynamics connection in molecularly complex glass-forming liquids Mei, Baicheng; Zhou, Yuxing; Schweizer, Kenneth S. Proceedings of the National Academy of Sciences, Vol. 118, Issue 18 https://doi.org/10.1073/pnas.2025341118	journal	April 2021
Elucidation of the physical factors that control activated transport of penetrants in chemically complex glass-forming liquids Mei, Baicheng; Sheridan, Grant S.; Evans, Christopher M. Proceedings of the National Academy of Sciences, Vol. 119, Issue 41 https://doi.org/10.1073/pnas.2210094119	journal	October 2022
The screened Coulomb (Yukawa) charged hard sphere binary fluid Carvalho, R. J. F. Leote De; Evans, R. Molecular Physics, Vol. 92, Issue 2 https://doi.org/10.1080/002689797170419	journal	October 1997
Charge ordering and the structure of ionic liquids: screened Coulomb versus Coulomb interionic potentials Copestake, A. P.; Evans, R. Journal of Physics C: Solid State Physics, Vol. 15, Issue 24 https://doi.org/10.1088/0022-3719/15/24/009	journal	August 1982
Mean-field theory of concentrated polyelectrolyte solutions: Statics and dynamics Vilgis, Thomas A.; Borsali, Redouane Physical Review A, Vol. 43, Issue 12 https://doi.org/10.1103/physreva.43.6857	journal	June 1991
Integral equation theory of thermodynamics, pair structure, and growing static length scale in metastable hard sphere and Weeks-Chandler-Andersen fluids Zhou, Yuxing; Mei, Baicheng; Schweizer, Kenneth S. Physical Review E, Vol. 101, Issue 4 https://doi.org/10.1103/physreve.101.042121	journal	April 2020
Screening in Yukawa fluid mixtures Archer, A. J.; Hopkins, P.; Evans, R. Physical Review E, Vol. 74, Issue 1 https://doi.org/10.1103/physreve.74.010402	journal	July 2006
Zwitterions Raise the Dielectric Constant of Soft Materials Mei, Wenwen; Rothenberger, August J.; Bostwick, Joshua E. Physical Review Letters, Vol. 127, Issue 22 https://doi.org/10.1103/physrevlett.127.228001	journal	November 2021
Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes Marcolongo, Aris; Marzari, Nicola Physical Review Materials, Vol. 1, Issue 2 https://doi.org/10.1103/physrevmaterials.1.025402	journal	July 2017
Calculation of Activation Energy of Ionic Conductivity in Silica Glasses by Classical Methods Anderson, O. L.; Stuart, D. A. Journal of the American Ceramic Society, Vol. 37, Issue 12 https://doi.org/10.1111/j.1151-2916.1954.tb13991.x	journal	December 1954
Polymer Electrolytes Hallinan, Daniel T.; Balsara, Nitash P. Annual Review of Materials Research, Vol. 43, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121705	journal	July 2013
Molecular Dynamics Simulations of Ammonium-Based Acrylate Polymerized Ionic Liquids Luo, Xubo; Paddison, Stephen J. Journal of The Electrochemical Society, Vol. 170, Issue 10 https://doi.org/10.1149/1945-7111/acfe3f	journal	October 2023
Relationship between Ionic Mobility and Segmental Mobility in Polymers in the Liquid State Sasabe, Hiroyuki; Saito, Shogo Polymer Journal, Vol. 3, Issue 5 https://doi.org/10.1295/polymj.3.624	journal	September 1972

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