Understanding the Impact of Multi-Chain Ion Coordination in Poly(ether-Acetal) Electrolytes

Sundararaman, Siddharth; Halat, David M.; Reimer, Jeffrey A.; Balsara, Nitash P.; Prendergast, David

doi:10.1021/acs.macromol.2c01897

Understanding the Impact of Multi-Chain Ion Coordination in Poly(ether-Acetal) Electrolytes

Journal Article · Thu Oct 27 00:00:00 EDT 2022 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.2c01897· OSTI ID:1894977

^[1]; ^[2]; ^[2]; ^[2]; ^[1]

Joint Center for Energy Storage Research, the Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California94720, United States
Joint Center for Energy Storage Research, Department of Chemical and Biomolecular Engineering and College of Chemistry, University of California, Berkeley, California94720, United States, Joint Center for Energy Storage Research, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California94720, United States

Not Available

View Journal Article

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

OSTI ID:: 1894977

Alternate ID(s):: OSTI ID: 1992327

Journal Information:: Macromolecules, Journal Name: Macromolecules Journal Issue: 21 Vol. 55; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (41)

Polymer Electrolytes for Lithium-Ion Batteries Meyer, Wolfgang H. Advanced Materials, Vol. 10, Issue 6, p. 439-448 https://doi.org/10.1002/(sici)1521-4095(199804)10:6<439::aid-adma439>3.0.co;2-i	journal	April 1998
Development and testing of a general amber force field Wang, Junmei; Wolf, Romain M.; Caldwell, James W. Journal of Computational Chemistry, Vol. 25, Issue 9 https://doi.org/10.1002/jcc.20035	journal	January 2004
Electrical conductivity in ionic complexes of poly(ethylene oxide) Wright, Peter V. British Polymer Journal, Vol. 7, Issue 5 https://doi.org/10.1002/pi.4980070505	journal	September 1975
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Complexes of alkali metal ions with poly(ethylene oxide) Fenton, D. E.; Parker, J. M.; Wright, P. V. Polymer, Vol. 14, Issue 11 https://doi.org/10.1016/0032-3861(73)90146-8	journal	November 1973
Polymer solid electrolytes - an overview Armand, Michel Solid State Ionics, Vol. 9-10 https://doi.org/10.1016/0167-2738(83)90083-8	journal	December 1983
Polymer electrolytes: Present, past and future Di Noto, Vito; Lavina, Sandra; Giffin, Guinevere A. Electrochimica Acta, Vol. 57 https://doi.org/10.1016/j.electacta.2011.08.048	journal	December 2011
Review on composite polymer electrolytes for lithium batteries Manuel Stephan, A.; Nahm, K. S. Polymer, Vol. 47, Issue 16 https://doi.org/10.1016/j.polymer.2006.05.069	journal	July 2006
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
PEO-based composite polymer electrolytes Quartarone, E. Solid State Ionics, Vol. 110, Issue 1-2 https://doi.org/10.1016/s0167-2738(98)00114-3	journal	July 1998
Modifying Li ⁺ and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion Halat, David M.; Snyder, Rachel L.; Sundararaman, Siddharth Chemistry of Materials, Vol. 33, Issue 13 https://doi.org/10.1021/acs.chemmater.1c00339	journal	June 2021
Effect of Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: A Molecular Dynamics Study of PEO–LiTFSI Molinari, Nicola; Mailoa, Jonathan P.; Kozinsky, Boris Chemistry of Materials, Vol. 30, Issue 18 https://doi.org/10.1021/acs.chemmater.8b01955	journal	August 2018
Effects of Solvent Polarity on Li-ion Diffusion in Polymer Electrolytes: An All-Atom Molecular Dynamics Study with Charge Scaling Gudla, Harish; Zhang, Chao; Brandell, Daniel The Journal of Physical Chemistry B, Vol. 124, Issue 37 https://doi.org/10.1021/acs.jpcb.0c05108	journal	August 2020
Exploring the Ion Solvation Environments in Solid-State Polymer Electrolytes through Free-Energy Sampling Sundararaman, Siddharth; Halat, David M.; Choo, Youngwoo Macromolecules, Vol. 54, Issue 18 https://doi.org/10.1021/acs.macromol.1c01417	journal	September 2021
Optimizing Ion Transport in Polyether-Based Electrolytes for Lithium Batteries Zheng, Qi; Pesko, Danielle M.; Savoie, Brett M. Macromolecules, Vol. 51, Issue 8 https://doi.org/10.1021/acs.macromol.7b02706	journal	April 2018
Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration Brooks, Daniel J.; Merinov, Boris V.; Goddard, William A. Macromolecules, Vol. 51, Issue 21 https://doi.org/10.1021/acs.macromol.8b01753	journal	October 2018
Modeling and Simulations of Polymers: A Roadmap Gartner, Thomas E.; Jayaraman, Arthi Macromolecules, Vol. 52, Issue 3 https://doi.org/10.1021/acs.macromol.8b01836	journal	January 2019
Improved Li ⁺ Transport in Polyacetal Electrolytes: Conductivity and Current Fraction in a Series of Polymers Snyder, Rachel L.; Choo, Youngwoo; Gao, Kevin W. ACS Energy Letters, Vol. 6, Issue 5 https://doi.org/10.1021/acsenergylett.1c00594	journal	April 2021
Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Xu, Kang Chemical Reviews, Vol. 104, Issue 10, p. 4303-4418 https://doi.org/10.1021/cr030203g	journal	October 2004
Electrolytes and Interphases in Li-Ion Batteries and Beyond Xu, Kang Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr500003w	journal	October 2014
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation Ufimtsev, Ivan S.; Martínez, Todd J. Journal of Chemical Theory and Computation, Vol. 4, Issue 2 https://doi.org/10.1021/ct700268q	journal	January 2008
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation Ufimtsev, Ivan S.; Martinez, Todd J. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800526s	journal	March 2009
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics Ufimtsev, Ivan S.; Martinez, Todd J. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct9003004	journal	August 2009
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model Bayly, Christopher I.; Cieplak, Piotr; Cornell, Wendy The Journal of Physical Chemistry, Vol. 97, Issue 40 https://doi.org/10.1021/j100142a004	journal	October 1993
Simulation Study of the Lithium Ion Transport Mechanism in Ternary Polymer Electrolytes: The Critical Role of the Segmental Mobility Diddens, Diddo; Heuer, Andreas The Journal of Physical Chemistry B, Vol. 118, Issue 4 https://doi.org/10.1021/jp409800r	journal	January 2014
Phase Diagrams and Conductivity Behavior of Poly(ethylene oxide)-Molten Salt Rubbery Electrolytes Lascaud, S.; Perrier, M.; Vallee, A. Macromolecules, Vol. 27, Issue 25 https://doi.org/10.1021/ma00103a034	journal	December 1994
Mechanism of Ion Transport in Amorphous Poly(ethylene oxide)/LiTFSI from Molecular Dynamics Simulations Borodin, Oleg; Smith, Grant D. Macromolecules, Vol. 39, Issue 4 https://doi.org/10.1021/ma052277v	journal	February 2006
Molecular Dynamics Simulations of Poly(ethylene oxide)/LiI Melts. 2. Dynamic Properties Borodin, Oleg; Smith, Grant D. Macromolecules, Vol. 33, Issue 6 https://doi.org/10.1021/ma991429h	journal	March 2000
Lithium Ion Transport Mechanism in Ternary Polymer Electrolyte-Ionic Liquid Mixtures: A Molecular Dynamics Simulation Study Diddens, Diddo; Heuer, Andreas ACS Macro Letters, Vol. 2, Issue 4 https://doi.org/10.1021/mz3006457	journal	March 2013
Building better batteries Armand, M.; Tarascon, J.-M. Nature, Vol. 451, Issue 7179, p. 652-657 https://doi.org/10.1038/451652a	journal	February 2008
Increasing the conductivity of crystalline polymer electrolytes Christie, Alasdair M.; Lilley, Scott J.; Staunton, Edward Nature, Vol. 433, Issue 7021 https://doi.org/10.1038/nature03186	journal	January 2005
Poly(ethylene oxide)-based electrolytes for lithium-ion batteries Xue, Zhigang; He, Dan; Xie, Xiaolin Journal of Materials Chemistry A, Vol. 3, Issue 38 https://doi.org/10.1039/c5ta03471j	journal	January 2015
Computer simulation of a polymer electrolyte: Lithium iodide in amorphous poly(ethylene oxide) Müller‐Plathe, Florian; van Gunsteren, Wilfred F. The Journal of Chemical Physics, Vol. 103, Issue 11 https://doi.org/10.1063/1.470611	journal	September 1995
Nonflammable perfluoropolyether-based electrolytes for lithium batteries Wong, Dominica H. C.; Thelen, Jacob L.; Fu, Yanbao Proceedings of the National Academy of Sciences, Vol. 111, Issue 9 https://doi.org/10.1073/pnas.1314615111	journal	February 2014
Using collective variables to drive molecular dynamics simulations Fiorin, Giacomo; Klein, Michael L.; Hénin, Jérôme Molecular Physics, Vol. 111, Issue 22-23 https://doi.org/10.1080/00268976.2013.813594	journal	December 2013
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science Laio, Alessandro; Gervasio, Francesco L. Reports on Progress in Physics, Vol. 71, Issue 12 https://doi.org/10.1088/0034-4885/71/12/126601	journal	November 2008
MEPSAnd: minimum energy path surface analysis over n-dimensional surfaces Marcos-Alcalde, Iñigo; López-Viñas, Eduardo; Gómez-Puertas, Paulino Bioinformatics https://doi.org/10.1093/bioinformatics/btz649	journal	August 2019
Li + Transport in Poly(Ethylene Oxide) Based Electrolytes: Neutron Scattering, Dielectric Spectroscopy, and Molecular Dynamics Simulations Do, Changwoo; Lunkenheimer, Peter; Diddens, Diddo Physical Review Letters, Vol. 111, Issue 1 https://doi.org/10.1103/PhysRevLett.111.018301	journal	July 2013
Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/physrevlett.90.238302	journal	June 2003
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform Hanwell, Marcus D.; Curtis, Donald E.; Lonie, David C. Journal of Cheminformatics, Vol. 4, Issue 1 https://doi.org/10.1186/1758-2946-4-17	journal	August 2012
Development of the PEO Based Solid Polymer Electrolytes for All-Solid State Lithium Ion Batteries Jiang, Yu; Yan, Xuemin; Ma, Zhaofei Polymers, Vol. 10, Issue 11 https://doi.org/10.3390/polym10111237	journal	November 2018

Similar Records

Miscible Polyether/Poly(ether-acetal) Electrolyte Blends

Journal Article · Wed Jul 01 00:00:00 EDT 2020 · Macromolecules · OSTI ID:1988929

Understanding the Impact of a Nonafluorinated Ether-Based Electrolyte on Li-S Battery

Journal Article · Mon Nov 04 23:00:00 EST 2019 · Journal of the Electrochemical Society · OSTI ID:1578052

Understanding the Impact of Multi-Chain Ion Coordination in Poly(ether-Acetal) Electrolytes

Citation Formats

References (41)

Similar Records

Related Subjects