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
Location: Differ

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.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. .

 

Machine Learning in Energy Research
Vianney Koelman  (CCER)

Speaker: Vianney Koelman (CCER)
Time: Nov. 16, 2017, 10:00–11:00
Location: Differ

Machine Learning is going through a phase of rapid progress. Central in this progress is a form of representation learning referred to as Deep Learning (DL). Objective of this talk is to give an outsider’s perspective on DL and to provide an intuitive understanding of the key concepts utilized in DL. A proposed application of DL in porous media research will be presented, and the talk will conclude with a perspective on physics-based modeling vs representation learning. At the end of the talk you will be in the position to give an informed answer to the question: should the CCER embrace Deep Learning as a key computational capability or are should we stay away from this overhyped subject?

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

On Nov. 14, 2017, Prof. Frank Jenko (Head of the Tokamak Theory Division IPP Garching), will headline a symposium focusing on computational challenges for fusion plasma simulation. The aim of the symposium is to strive towards greater collaboration between the Max Planck Institute for Plasma Physics (IPP) in Garching, Germany, and TU/e in computational physics for fusion. Frank Jenko’s talk will be followed up by several presentations by TU/e computational experts.

The full symposium program may be found here (pdf)

Title: Storing thermal energy in solid-solid transitions.

Speaker: Henk Huinink (CCER)
Time: Oct. 26, 2017, 11:00–12:00
Location: Differ, Alexander-zaal

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it.