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