Seminar: In-Silico Studies of Polyelectrolyte Membranes for Flow Batteries and Fuel Cells
Event Details:
- Date: Tuesday, 31 May 2022
- Time: Starts: 16:00
- Venue: Novel Technologies Laboratory (NTL), The Cyprus Institute.
This is a hybrid, public event. You may attend in-person or alternatively, connect to our live stream of the discussion, available on Zoom (Password: VsSCz1)
If you would like to attend in-person then please RSVP by Monday 30 May, 13:00 - Speaker: Associate Prof. Alexey V. Lyulin, Eindhoven University of Technology, Netherlands
CaSToRC, the HPC National Competence Centre,
invites you to the EuroCC and SimEA Seminar Series
Abstract
Nafion is a commonly used polyelectrolyte membrane (PEM) in fuel cells and flow batteries. Nanocomposites of Nafion are used to enhance temperature resistance and proton conductivity. The properties of hydrated membranes, and the water influence on Nafion glassy behavior is very important. We first report molecular-dynamics simulations of Nafion and compare the results with the conductivity of PFIA membrane [1].
Finally, we report the modelling of the annealing effects on both structure, dynamics and electric conductivity of the Nafion membranes. We observe [2] strong antiplasticization effect and increase in the glass-transition temperature upon hydration. The hydrophilic channels evolution (see Figure below) upon annealing and associated changes in ion diffusion and electric conductivity will be discussed.
Evolution of water channels (blue) in Nafion quenched from 600K to 200K by the fastest cooling (1K/ps, left), slower cooling (0.1 K/ps, middle) and by slow annealing (0.01 K/ps, right).
[1]. S. Sengupta, A. V. Lyulin, J. Phys. Chem. B, 122, 6107-6119, 2018.
[2]. A. V. Lyulin S. Sengupta, A. Varghese, P. Komarov and A. Venkatnathan, ACS Appl. Polym. Mater., 2, 5058-5066, 2020
About the Speaker
Alexey Lyulin studied Physics at St. Petersburg State University and obtained his PhD from the Institute of Macromolecular Compounds of the Russian Academy of Sciences in 1992. He has held postdoctoral positions with leading European simulations groups at the Université Libre de Bruxelles, the University of Bristol, the Max-Planck Institute of Polymer Research (Mainz), and the University of Leeds. In April 2000, he was appointed as a senior fellow of the Dutch Polymer Institute (Eindhoven) and obtained a tenure track position at Eindhoven University of Technology (TU/e).Since 2019, he is associate professor at TU/e leading the Soft Matter Modelling group. In 2016, he was a visiting scientist at Stanford University with the group of Prof. C. Frank (Chemical Engineering department). The major emphasis of his research is on atomic-scale modeling of macromolecules, including glasses, dendrimers, polymer nanocomposites for new energy, and thin polymer films.
Download the Summer 2022 EuroCC & SimEA Seminar Series Programme here.
The EuroCC project has received funding from the European Union’s Horizon 2020 research and innovation programme grant agreement No. 951732
The SimEA project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 810660
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Additional Info
- Date: Tuesday, 31 May 2022
- Time: Starts: 16:00
- Speaker: Associate Prof. Alexey V. Lyulin , Eindhoven University of Technology, The Netherlands
