Modelling and simulation for the search for new active materials for redox flow batteries : results of the international project Sonar

Noack, Jens; Baudrin, Emmanuel; Fornari, Rocco; Franco, Alejandro A.; Gerlach, Daniel; Guan, Xinjie; Hamaekers, Jan; Maass, Astrid; Menictas, Chris; Mourouga, Gael; Nirschl, Hermann; Roznyatovskaya, Nataliya; Schärer, Roman Pascal; Schumacher, Jürgen; de Silva, Piotr; Skyllas-Kazacos, Maria; Wlodarczyk, Jakub; Wolf, Amadeus; Yu, Jia

Publication type:	Conference other
Type of review:	Editorial review
Title:	Modelling and simulation for the search for new active materials for redox flow batteries : results of the international project Sonar
Authors:	Noack, Jens Baudrin, Emmanuel Fornari, Rocco Franco, Alejandro A. Gerlach, Daniel Guan, Xinjie Hamaekers, Jan Maass, Astrid Menictas, Chris Mourouga, Gael Nirschl, Hermann Roznyatovskaya, Nataliya Schärer, Roman Pascal Schumacher, Jürgen de Silva, Piotr Skyllas-Kazacos, Maria Wlodarczyk, Jakub Wolf, Amadeus Yu, Jia
et. al:	No
Conference details:	241st ECS Meeting, Vancouver, Canada, 29 May - 2 June 2022
Issue Date:	2022
Language:	English
Subjects:	Organic redox flow battery; Model-based screening of redox couples
Subject (DDC):	621.3: Electrical, communications, control engineering
Abstract:	Due to the characteristics of flow batteries, this technology is ideally suited for low-cost storage in the range of a few hours and thus for load balancing as stationary storage in grids with high amounts of renewable energy [1]. Today, a large number of different active materials for flow batteries are known, although only a few have been commercialised [2]. Basically, the energy supply and thus also the required storage should be sustainable, i.e. not cause resource problems and not be harmful to humans and the environment. A potential for a huge range of possibilities is offered by organic active materials, which should be used especially in aqueous solutions. Due to the immense possibilities, classical synthesis and testing is extremely lengthy and costly. An alternative can be model-based high-throughput screening, where by simulating the properties of active materials in the electrolyte and the battery itself, computer-based simulations can be used to conduct the search. The SONAR project is an EU-funded project in which 7 different institutions from the EU, Switzerland and Australia are developing a high-throughput screening method capable of finding new active materials for redox flow batteries. The principle is a serial coupling of different size scales, combined with molecule generation and machine learning. The chemical structure of a candidate is generated by a molecule generator and then its atomistic properties, kinetics, side reactions and cell properties are iteratively calculated with exclusion criteria. In this talk we will give an overview of 2 years of research in this project in the areas of machine learning for high throughput screening, DFT based quantum mechanics modelling, kinetics Monte Carlo methods for meso-scale, 0D cell modelling, 3D cell modelling, stack modelling and techno-economics.
URI:	https://doi.org/10.1149/MA2022-01461954mtgabs https://digitalcollection.zhaw.ch/handle/11475/26031
Fulltext version:	Published version
License (according to publishing contract):	Licence according to publishing contract
Departement:	School of Engineering
Organisational Unit:	Institute of Computational Physics (ICP)
Published as part of the ZHAW project:	Modellierung für die Suche nach neuen aktiven Materialien für Redox-Flow-Batterien
Appears in collections:	Publikationen School of Engineering

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Noack, J., Baudrin, E., Fornari, R., Franco, A. A., Gerlach, D., Guan, X., Hamaekers, J., Maass, A., Menictas, C., Mourouga, G., Nirschl, H., Roznyatovskaya, N., Schärer, R. P., Schumacher, J., de Silva, P., Skyllas-Kazacos, M., Wlodarczyk, J., Wolf, A., & Yu, J. (2022). Modelling and simulation for the search for new active materials for redox flow batteries : results of the international project Sonar. 241st ECS Meeting, Vancouver, Canada, 29 May - 2 June 2022. https://doi.org/10.1149/MA2022-01461954mtgabs

Noack, J. et al. (2022) ‘Modelling and simulation for the search for new active materials for redox flow batteries : results of the international project Sonar’, in 241st ECS Meeting, Vancouver, Canada, 29 May - 2 June 2022. Available at: https://doi.org/10.1149/MA2022-01461954mtgabs.

J. Noack et al., “Modelling and simulation for the search for new active materials for redox flow batteries : results of the international project Sonar,” in 241st ECS Meeting, Vancouver, Canada, 29 May - 2 June 2022, 2022. [Online]. Available: https://doi.org/10.1149/MA2022-01461954mtgabs

NOACK, Jens, Emmanuel BAUDRIN, Rocco FORNARI, Alejandro A. FRANCO, Daniel GERLACH, Xinjie GUAN, Jan HAMAEKERS, Astrid MAASS, Chris MENICTAS, Gael MOUROUGA, Hermann NIRSCHL, Nataliya ROZNYATOVSKAYA, Roman Pascal SCHÄRER, Jürgen SCHUMACHER, Piotr DE SILVA, Maria SKYLLAS-KAZACOS, Jakub WLODARCZYK, Amadeus WOLF und Jia YU, 2022. Modelling and simulation for the search for new active materials for redox flow batteries : results of the international project Sonar. In: 241st ECS Meeting, Vancouver, Canada, 29 May - 2 June 2022 [online]. Conference presentation. 2022. Verfügbar unter: https://doi.org/10.1149/MA2022-01461954mtgabs

Noack, Jens, Emmanuel Baudrin, Rocco Fornari, Alejandro A. Franco, Daniel Gerlach, Xinjie Guan, Jan Hamaekers, et al. 2022. “Modelling and Simulation for the Search for New Active Materials for Redox Flow Batteries : Results of the International Project Sonar.” Conference presentation. In 241st ECS Meeting, Vancouver, Canada, 29 May - 2 June 2022. https://doi.org/10.1149/MA2022-01461954mtgabs.

Noack, Jens, et al. “Modelling and Simulation for the Search for New Active Materials for Redox Flow Batteries : Results of the International Project Sonar.” 241st ECS Meeting, Vancouver, Canada, 29 May - 2 June 2022, 2022, https://doi.org/10.1149/MA2022-01461954mtgabs.