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Multiscale Simulations of Polymer Membranes for Fuel and Flow Batteries
Soumyadipta Sengupta, Alexey V. Lyulin

Redox flow batteries (RFBs) possess remarkable properties of independent power and energy scaling, long cycle life, fast response, and marginal self-discharge during storage. They have been recognized as perspective electrochemical grid storage devices. An ion-exchange polyelectrolyte membrane is a crucial battery component that isolates the electrolytes and prevents their cross-mixing, and allows transport of charge carriers to complete the electrochemical circuit. A suitable membrane should be stable against oxidation and reduction by the electrolyte components (for example, in the case of all-vanadium RFB, by VO2+ and V2+ cations), display high charge carriers permeability (protons in the case of all-vanadium RFB) and conductivity, and suppressed electrolyte permeability for longer cycle life. In this presentation I will give an overview of our recent fully-atomistic molecular-dynamics simulations of some perspective membranes for RFBs and high-power-density low-temperature polyelectrolyte-membrane fuel cells (PEMFC). I will discuss our results on structure and vehicular proton transport in Nafion, PFIA and some other membranes based on the perspective nanocomposites with graphene oxide as a filler. Our approach for upscaling the atomistic simulations will be presented as well.

Speakers: Soumyadipta Sengupta, Alexey V. Lyulin (CCER, TU/e Group Theory of Polymers and Soft Matter)
Time: December 14th, 10:00–11:00
Location: Differ