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

Deliverables

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)

Upgraded kMC model

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

Publications

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

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