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Engineering Scale Simulation of Nonequilibrium Network Phases for Battery Electrolytes

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    Engineering Scale Simulation of Nonequilibrium Network Phases for Battery Electrolytes
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    Macromolecules

    Cite this: Macromolecules 2019, 52, 5, 2050–2062
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    https://doi.org/10.1021/acs.macromol.8b02703
    Published February 21, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    Diblock copolymers play an important role in the fabrication of battery materials and fuel cells. For these applications, one block provides mechanical stability, whereas the other is conducting. The application characteristics of the material critically depend on the morphology of the multicomponent material, and three-dimensional, percolating domains of the conducting domains are preferred. In this work, we investigate the nonequilibrium morphology of diblock copolymers after a quench from the disordered phase. After the spinodal self-assembly, we observe three-dimensionally percolating network structures for volume fractions, f ≥ 8/32, of the conducting component even if the equilibrium phases exhibit different percolation properties. We quantify the conductivity and tortuosity of these structures via a simple random-walk model and observe that the conductivity of the nonequilibrium structures is significantly smaller than that of the equilibrium phases. We also find large but finite-sized, fractal-like structures inside the morphology, which influence the transport properties. To explore the morphology on different scales and mitigate finite-size effects, we employ very large simulations with billions of particles. Our work demonstrates that for the prediction of bulk transport properties in these nonequilibrium morphologies it is necessary to study such large system sizes.

    Copyright © 2019 American Chemical Society

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    Cited By

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    This article is cited by 12 publications.

    1. Xing Chu, Zhanwen Xu, Yu-cai Cao, Weihua Li. Simulation Study on the Mechanical Properties of Lamella-Forming ABABA Linear Multiblock Copolymers. Macromolecules 2024, 57 (20) , 9536-9545. https://doi.org/10.1021/acs.macromol.4c01204
    2. Niklas Blagojevic, Marcus Müller. Simulation of Membrane Fabrication via Solvent Evaporation and Nonsolvent-Induced Phase Separation. ACS Applied Materials & Interfaces 2023, 15 (50) , 57913-57927. https://doi.org/10.1021/acsami.3c03126
    3. Cody T. Bezik, Joshua A. Mysona, Ludwig Schneider, Abelardo Ramírez-Hernández, Marcus Müller, Juan J. de Pablo. Is the “Bricks-and-Mortar” Mesophase Bicontinuous? Dynamic Simulations of Miktoarm Block Copolymer/Homopolymer Blends. Macromolecules 2022, 55 (3) , 745-758. https://doi.org/10.1021/acs.macromol.1c01763
    4. Marcus Müller, Volker Abetz. Nonequilibrium Processes in Polymer Membrane Formation: Theory and Experiment. Chemical Reviews 2021, 121 (22) , 14189-14231. https://doi.org/10.1021/acs.chemrev.1c00029
    5. Ludwig Schneider, Georg Lichtenberg, Daniel Vega, Marcus Müller. Symmetric Diblock Copolymers in Cylindrical Confinement: A Way to Chiral Morphologies?. ACS Applied Materials & Interfaces 2020, 12 (44) , 50077-50095. https://doi.org/10.1021/acsami.0c16987
    6. Michael P. Howard, Joshua Lequieu, Kris T. Delaney, Venkat Ganesan, Glenn H. Fredrickson, Thomas M. Truskett. Connecting Solute Diffusion to Morphology in Triblock Copolymer Membranes. Macromolecules 2020, 53 (7) , 2336-2343. https://doi.org/10.1021/acs.macromol.0c00104
    7. Qiong Xie, Yicheng Qiang, Weihua Li. Regulate the Stability of Gyroids of ABC-Type Multiblock Copolymers by Controlling the Packing Frustration. ACS Macro Letters 2020, 9 (2) , 278-283. https://doi.org/10.1021/acsmacrolett.9b00966
    8. Jianrui Zhang, Kurt Kremer, Jasper J. Michels, Kostas Ch. Daoulas. Exploring Disordered Morphologies of Blends and Block Copolymers for Light-Emitting Diodes with Mesoscopic Simulations. Macromolecules 2020, 53 (2) , 523-538. https://doi.org/10.1021/acs.macromol.9b02402
    9. Anthony J. Cooper, Michael P. Howard, Sanket Kadulkar, David Zhao, Kris T. Delaney, Venkat Ganesan, Thomas M. Truskett, Glenn H. Fredrickson. Multiscale modeling of solute diffusion in triblock copolymer membranes. The Journal of Chemical Physics 2023, 158 (2) https://doi.org/10.1063/5.0127570
    10. Sanket Kadulkar, Zachary M. Sherman, Venkat Ganesan, Thomas M. Truskett. Machine Learning–Assisted Design of Material Properties. Annual Review of Chemical and Biomolecular Engineering 2022, 13 (1) , 235-254. https://doi.org/10.1146/annurev-chembioeng-092220-024340
    11. Marcus Müller. Process-directed self-assembly of copolymers: Results of and challenges for simulation studies. Progress in Polymer Science 2020, 101 , 101198. https://doi.org/10.1016/j.progpolymsci.2019.101198
    12. Dipak Aryal, Michael P. Howard, Rituparna Samanta, Segolene Antoine, Rachel Segalman, Thomas M. Truskett, Venkat Ganesan. Influence of pore morphology on the diffusion of water in triblock copolymer membranes. The Journal of Chemical Physics 2020, 152 (1) https://doi.org/10.1063/1.5128119
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    Macromolecules

    Cite this: Macromolecules 2019, 52, 5, 2050–2062
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.macromol.8b02703
    Published February 21, 2019
    Copyright © 2019 American Chemical Society
    Request reuse permissions

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