Modelling for the search for new active materials for redox flow batteries

Livrables

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

Dissipative particle dynamics or Lattice Boltzmann approach coupled to kMC (Task 3.5)

Scaling strategies 1

Mean field model derived from kMC simulation Task 35

Optimized Techno-Economical model

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

Upgrade of preexisting kMC code in Python programming language. Adaptation to organic based redox flow systems. (Task 3.1)

Scaling strategies 2

Hybrid model coupling mean field with kMC approach (Task 3.5)

Simplified model of the electrochemical double layer

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

Report on use cases, demonstrating the performance of new models and work-flows for dissemination and exploitation purposes (Task 8.3)

Database with DFT results for data-driven models

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

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

Release of kMC code in python programming language. This code will be parallelized (Task 3.1-3.8)

Numerical upscaling of the EDL model

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

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)

Public dissemination

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

Rapid Prescreening of Organic Compounds for Redox Flow Batteries: A Graph Convolutional Network for Predicting Reaction Enthalpies from SMILES

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

Optimization of the microstructure of carbon felt electrodes by applying the lattice Boltzmann method and Bayesian optimizer

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

A Three-Dimensional Hydraulic Stack Model for Redox Flow Batteries Considering Porosity Variations in Porous Felt Electrodes and Bypass Flow in Side Gaps

Auteurs: X. Guan, M. Skyllas-Kazacos, and C. Menictas
Publié dans: Batteries, 2023, ISSN 2313-0105
Éditeur: MDPI
DOI: 10.3390/batteries9070359

A Multiscale Flow Battery Modeling Approach Using Mass Transfer Coefficients

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

A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials

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

Physics-based 0D-U-I-SoC cell performance model for aqueous organic redox flow batteries

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

Techno-Economic Optimization of Flow Batteries Using the Optimization Potential to Prioritize Different Optimization Possibilities

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

Upscaling of Reactive Mass Transport through Porous Electrodes in Aqueous Flow Batteries

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

Gaining Insight into the Electrochemical Interface Dynamics in an Organic Redox Flow Battery with a Kinetic Monte Carlo Approach

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

Techno-economic comparison of different organic flow batteries based on experimental data versus a vanadium flow battery

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

A three-dimensional hydraulic model for flow battery stack design optimisation

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

Pore-scale resolved 3D Simulations of aqueous organic flow batteries

Auteurs: Amadeus Wolf, Hermann Nirschl
Publié dans: IFBF conference papers, Numéro annual, 2022, Page(s) 88
Éditeur: IFBF

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