Multiscale Simulations of Polymer Membranes for Fuel and Flow Batteries
Soumyadipta Sengupta, Alexey V. Lyulin
Speakers: Soumyadipta Sengupta, Alexey V. Lyulin (CCER, TU/e Group Theory of Polymers and Soft Matter)
Time: Dec. 14, 2017, 10:00–11:00
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.