Rezultaty
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
Publikacje
Autorzy:
James Barker, Laura‐Sophie Berg, Jan Hamaekers, Astrid Maass
Opublikowane w:
Batteries & Supercaps, 2021, ISSN 2566-6223
Wydawca:
Wiley-VCH GmbH
DOI:
10.1002/batt.202100059
Autorzy:
Yu J, Duquesnoy M, Liu C, Franco AA
Opublikowane w:
Journal of Power Sources Journal of Power Sources, 2023, ISSN 1873-2755
Wydawca:
Elsevier
DOI:
10.1016/j.jpowsour.2023.233182
Autorzy:
X. Guan, M. Skyllas-Kazacos, and C. Menictas
Opublikowane w:
Batteries, 2023, ISSN 2313-0105
Wydawca:
MDPI
DOI:
10.3390/batteries9070359
Autorzy:
Amadeus Wolf, Emmanuel Baudrin, Hermann Nirschl
Opublikowane w:
Energy Technology, Numer Volume 11, Numer 7, 2023, ISSN 2194-4296
Wydawca:
Wiley
DOI:
10.1002/ente.202300175
Autorzy:
Rocco Peter Fornari, Piotr de Silva
Opublikowane w:
Molecules, Numer 14203049, 2021, ISSN 1420-3049
Wydawca:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/molecules26133978
Autorzy:
GaelMourouga, Roman P.Schaerer, XianYang, TobiasJanoschka, Thomas J.Schmidt, Juergen O.Schumacher
Opublikowane w:
Electrochimica Acta, Numer 00134686, 2022, ISSN 0013-4686
Wydawca:
Pergamon Press Ltd.
DOI:
10.1016/j.electacta.2022.140185
Autorzy:
Daniel Gerlach, Jens Noack, Katharina Bischof, Chloé Le Boulch, Sabine Trupp
Opublikowane w:
Journal of The Electrochemical Society, Numer Volume 170, Number 6, 2023, ISSN 0013-4651
Wydawca:
Electrochemical Society, Inc.
DOI:
10.1149/1945-7111/acdda0
Autorzy:
Jakub K. Wlodarczyk, Roman P. Schärer, K. Andreas Friedrich and Jürgen O. Schumacher
Opublikowane w:
Journal of The Electrochemical Society, Numer 171, 2024, Strona(/y) 020544, ISSN 1945-7111
Wydawca:
The Electrochemical Society by IOP Publishing Limited
DOI:
10.1149/1945-7111/ad258e
Autorzy:
Jia Yu, Garima Shukla, Rocco Peter Fornari, Oler Arcelus, Abbos Shodiev, Piotr de Silva, Alejandro A. Franco
Opublikowane w:
Small, Numer 16136810, 2022, Strona(/y) 2107720, ISSN 1613-6810
Wydawca:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/smll.202107720
Autorzy:
Daniel Gerlach, Katharina Bischof, Chloé Le Boulch, Jens Noack, Nataliya Roznyatovskaya, Maria Skyllas-Kazacos, Karsten Pinkwart
Opublikowane w:
IFBF Conference Papers, Numer annual, 2023, Strona(/y) 38, ISBN 978-1-9162004-3-2
Wydawca:
IFBF
Autorzy:
Xinjie Guan, Maria Skyllas-Kazacos, Chris Menictas, Jens Noack
Opublikowane w:
IFBF conference papers, Numer annual, 2023, Strona(/y) 42, ISBN 978-1-9162004-3-2
Wydawca:
IFBF 2023
Autorzy:
Amadeus Wolf, Hermann Nirschl
Opublikowane w:
IFBF conference papers, Numer annual, 2022, Strona(/y) 88
Wydawca:
IFBF
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