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Multiscale Modeling Examples: New Polyelectrolyte Nanocomposite Membranes for Perspective Fuel Cells and Flow Batteries

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Theory and Modeling of Polymer Nanocomposites

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 310))

Abstract

Renewable energy production from fuel cells and energy storage in flow batteries are becoming increasingly important in the modern energy transition. Both batteries use polyelectrolyte membranes (PEMs) to allow proton transport. In this chapter, both PEMs and PEMs-based nanocomposites have been discussed using various simulational approaches. A coarse-grained model of a Nafion film capped by the substrates with variable wettability has been used to simulate nanocomposites of PEMs by classical molecular-dynamics (MD) method. Classical MD modeling results have also been reviewed for a PEM-graphene oxide nanocomposite internal structure and dynamics. Ab-initio simulations have been implemented to describe the proton transfer pathways in anhydrous PEMs. Finally, the large-scale mesoscopic simulations have been introduced to shed light on the water domain features present in the hydrated PEMs. A brief description of polybenzimidazole membrane as electrolyte and Ionic Liquids as dopants for fuel cells is also presented.

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Authors and Affiliations

  1. Group Theory of Polymers and Soft Matter and Center for Computational Energy Research, Department of Applied Physics, Technische Universiteit Eindhoven, 5600 MB, Eindhoven, The Netherlands

    Soumyadipta Sengupta & Alexey V. Lyulin

  2. Department of Chemical Engineering, Aristotle University of Thessaloniki, 54124, Thessaloniki, Greece

    Georgios Kritikos & Konstantinos Karatasos

  3. Department of Chemistry and Center for Energy Science, Indian Institute of Science Education and Research, Dr. Homi Bhabha Road, Pashan, Pune, Maharashtra, 411008, India

    Arun Venkatnathan & Rakesh Pant

  4. A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Vavilova st. 28, 11999, Moscow, Russia

    Pavel V. Komarov

  5. Tver State University, Sadoviy per. 35, 170002, Tver, Russia

    Pavel V. Komarov

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    Valeriy V. Ginzburg

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Sengupta, S. et al. (2021). Multiscale Modeling Examples: New Polyelectrolyte Nanocomposite Membranes for Perspective Fuel Cells and Flow Batteries. In: Ginzburg, V.V., Hall, L.M. (eds) Theory and Modeling of Polymer Nanocomposites. Springer Series in Materials Science, vol 310. Springer, Cham. https://doi.org/10.1007/978-3-030-60443-1_6

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