CORDIS provides links to public deliverables and publications of HORIZON projects.
Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .
Deliverables
Workshop tutorials and report on workshops on the functionality and usage of the new work-flows and models, including feedback from consultations with the Industrial Exploitation Board. (Task 8.3)
Scaling strategies 3 (opens in new window)Dissipative particle dynamics or Lattice Boltzmann approach coupled to kMC (Task 3.5)
Scaling strategies 1 (opens in new window)Mean field model derived from kMC simulation Task 35
Optimized Techno-Economical model (opens in new window)Optimized 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 model (opens in new window)Upgrade of preexisting kMC code in Python programming language. Adaptation to organic based redox flow systems. (Task 3.1)
Scaling strategies 2 (opens in new window)Hybrid model coupling mean field with kMC approach (Task 3.5)
Simplified model of the electrochemical double layer (opens in new window)Model of the electrochemical double layer without spatial resolution modelabbreviation DLM that is computationally less expensive than the kMC model of Task 31 Task 42
Use cases (opens in new window)Report on use cases, demonstrating the performance of new models and work-flows for dissemination and exploitation purposes (Task 8.3)
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 model (opens in new window)One-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)
kMC software deposit in GitHub (opens in new window)Release of kMC code in python programming language. This code will be parallelized (Task 3.1-3.8)
Numerical upscaling of the EDL model (opens in new window)One-dimensional RFB model (RFB-SCSM-1D) that is suitable for computer-based material screening, where details of cell components (membrane, porous electrodes) are described in interaction with the properties of new redox couples. (Task 4.3)
Database with calculated parameters for kMC simulations (opens in new window)For 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)
This report will cover all dissemination activities carried out during the project, in accordance with the dissemination plan (D8.2) (Task 8.2 and 8.6)
Publications
Author(s):
James Barker, Laura‐Sophie Berg, Jan Hamaekers, Astrid Maass
Published in:
Batteries & Supercaps, 2021, ISSN 2566-6223
Publisher:
Wiley-VCH GmbH
DOI:
10.1002/batt.202100059
Author(s):
Yu J, Duquesnoy M, Liu C, Franco AA
Published in:
Journal of Power Sources Journal of Power Sources, 2023, ISSN 1873-2755
Publisher:
Elsevier
DOI:
10.1016/j.jpowsour.2023.233182
Author(s):
X. Guan, M. Skyllas-Kazacos, and C. Menictas
Published in:
Batteries, 2023, ISSN 2313-0105
Publisher:
MDPI
DOI:
10.3390/batteries9070359
Author(s):
Amadeus Wolf, Emmanuel Baudrin, Hermann Nirschl
Published in:
Energy Technology, Issue Volume 11, Issue 7, 2023, ISSN 2194-4296
Publisher:
Wiley
DOI:
10.1002/ente.202300175
Author(s):
Rocco Peter Fornari, Piotr de Silva
Published in:
Molecules, Issue 14203049, 2021, ISSN 1420-3049
Publisher:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/molecules26133978
Author(s):
GaelMourouga, Roman P.Schaerer, XianYang, TobiasJanoschka, Thomas J.Schmidt, Juergen O.Schumacher
Published in:
Electrochimica Acta, Issue 00134686, 2022, ISSN 0013-4686
Publisher:
Pergamon Press Ltd.
DOI:
10.1016/j.electacta.2022.140185
Author(s):
Daniel Gerlach, Jens Noack, Katharina Bischof, Chloé Le Boulch, Sabine Trupp
Published in:
Journal of The Electrochemical Society, Issue Volume 170, Number 6, 2023, ISSN 0013-4651
Publisher:
Electrochemical Society, Inc.
DOI:
10.1149/1945-7111/acdda0
Author(s):
Jakub K. Wlodarczyk, Roman P. Schärer, K. Andreas Friedrich and Jürgen O. Schumacher
Published in:
Journal of The Electrochemical Society, Issue 171, 2024, Page(s) 020544, ISSN 1945-7111
Publisher:
The Electrochemical Society by IOP Publishing Limited
DOI:
10.1149/1945-7111/ad258e
Author(s):
Jia Yu, Garima Shukla, Rocco Peter Fornari, Oler Arcelus, Abbos Shodiev, Piotr de Silva, Alejandro A. Franco
Published in:
Small, Issue 16136810, 2022, Page(s) 2107720, ISSN 1613-6810
Publisher:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/smll.202107720
Author(s):
Daniel Gerlach, Katharina Bischof, Chloé Le Boulch, Jens Noack, Nataliya Roznyatovskaya, Maria Skyllas-Kazacos, Karsten Pinkwart
Published in:
IFBF Conference Papers, Issue annual, 2023, Page(s) 38, ISBN 978-1-9162004-3-2
Publisher:
IFBF
Author(s):
Xinjie Guan, Maria Skyllas-Kazacos, Chris Menictas, Jens Noack
Published in:
IFBF conference papers, Issue annual, 2023, Page(s) 42, ISBN 978-1-9162004-3-2
Publisher:
IFBF 2023
Author(s):
Amadeus Wolf, Hermann Nirschl
Published in:
IFBF conference papers, Issue annual, 2022, Page(s) 88
Publisher:
IFBF
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