Livrables
For a large set of redox-active molecules, the electronic structure parameters needed to train and validate machine-leraning models will be calculated and stored in an accessible database format. The precise content of the database will depend on the specific requirements of the model, but will include redox potentials, solvation free energies, and any potential desriptors derived from electronic structure calculations. (Task 2.2)
1D single cell performance modelOne-dimensional continuum-scale RFB model (RFB-OS-1D) to simulate the driving potentials and fluxes of mass and charge in the through-plane direction of the cell assembly. A manuscript including the model description is submitted to a scientific journal. The source code of the model is included in the article submission. (Task 4.1)
Database with calculated parameters for kMC simulationsFor selected redox-active molecules, a database with parameters needed for performing kinetic Monte Carlo simulations will be generated. It will include reaction rates calculated from first principles for e.g. chemical and electrochemical degradation reactions, or heteregenous electron transfer reactions. (Task 2.3)
Mean field model derived from kMC simulation Task 35
Optimized Techno-Economical modelOptimized mathematical model for the specific needs of organic redox flow batteries with different active materials Addition of further variable parameters and dependencies especially the integration of an optimized battery model Task 71
Upgraded kMC modelUpgrade of preexisting kMC code in Python programming language. Adaptation to organic based redox flow systems. (Task 3.1)
Simplified model of the electrochemical double layerModel of the electrochemical double layer without spatial resolution modelabbreviation DLM that is computationally less expensive than the kMC model of Task 31 Task 42
Publications
Auteurs:
James Barker, Laura‐Sophie Berg, Jan Hamaekers, Astrid Maass
Publié dans:
Batteries & Supercaps, 2021, ISSN 2566-6223
Éditeur:
Wiley-VCH GmbH
DOI:
10.1002/batt.202100059
Auteurs:
Yu J, Duquesnoy M, Liu C, Franco AA
Publié dans:
Journal of Power Sources Journal of Power Sources, 2023, ISSN 1873-2755
Éditeur:
Elsevier
DOI:
10.1016/j.jpowsour.2023.233182
Auteurs:
X. Guan, M. Skyllas-Kazacos, and C. Menictas
Publié dans:
Batteries, 2023, ISSN 2313-0105
Éditeur:
MDPI
DOI:
10.3390/batteries9070359
Auteurs:
Amadeus Wolf, Emmanuel Baudrin, Hermann Nirschl
Publié dans:
Energy Technology, Numéro Volume 11, Numéro 7, 2023, ISSN 2194-4296
Éditeur:
Wiley
DOI:
10.1002/ente.202300175
Auteurs:
Rocco Peter Fornari, Piotr de Silva
Publié dans:
Molecules, Numéro 14203049, 2021, ISSN 1420-3049
Éditeur:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/molecules26133978
Auteurs:
GaelMourouga, Roman P.Schaerer, XianYang, TobiasJanoschka, Thomas J.Schmidt, Juergen O.Schumacher
Publié dans:
Electrochimica Acta, Numéro 00134686, 2022, ISSN 0013-4686
Éditeur:
Pergamon Press Ltd.
DOI:
10.1016/j.electacta.2022.140185
Auteurs:
Daniel Gerlach, Jens Noack, Katharina Bischof, Chloé Le Boulch, Sabine Trupp
Publié dans:
Journal of The Electrochemical Society, Numéro Volume 170, Number 6, 2023, ISSN 0013-4651
Éditeur:
Electrochemical Society, Inc.
DOI:
10.1149/1945-7111/acdda0
Auteurs:
Jakub K. Wlodarczyk, Roman P. Schärer, K. Andreas Friedrich and Jürgen O. Schumacher
Publié dans:
Journal of The Electrochemical Society, Numéro 171, 2024, Page(s) 020544, ISSN 1945-7111
Éditeur:
The Electrochemical Society by IOP Publishing Limited
DOI:
10.1149/1945-7111/ad258e
Auteurs:
Jia Yu, Garima Shukla, Rocco Peter Fornari, Oler Arcelus, Abbos Shodiev, Piotr de Silva, Alejandro A. Franco
Publié dans:
Small, Numéro 16136810, 2022, Page(s) 2107720, ISSN 1613-6810
Éditeur:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/smll.202107720
Auteurs:
Daniel Gerlach, Katharina Bischof, Chloé Le Boulch, Jens Noack, Nataliya Roznyatovskaya, Maria Skyllas-Kazacos, Karsten Pinkwart
Publié dans:
IFBF Conference Papers, Numéro annual, 2023, Page(s) 38, ISBN 978-1-9162004-3-2
Éditeur:
IFBF
Auteurs:
Xinjie Guan, Maria Skyllas-Kazacos, Chris Menictas, Jens Noack
Publié dans:
IFBF conference papers, Numéro annual, 2023, Page(s) 42, ISBN 978-1-9162004-3-2
Éditeur:
IFBF 2023
Auteurs:
Amadeus Wolf, Hermann Nirschl
Publié dans:
IFBF conference papers, Numéro annual, 2022, Page(s) 88
Éditeur:
IFBF
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