DOE OSTI · 2585163
Computationally efficient models for aqueous organic redox flow batteries
Abstract
The rising usage of intermittent energy has garnered the need for large scale energy storage systems. Redox flow batteries (RFB) based energy storage system shows promising potential. Numerical simulations and machine learning approaches have been widely used to study RFB performance. The development of autonomous material discovery framework and digital twin of energy storage system usually needs to query cell performance through fast response models. In this study, two computationally efficient models are introduced: a physics-based analytical flow battery model (EZBattery), and a machine learning operator model (Deep Operator Network, denoted by DeepONet). Both models can provide cell performance near instantly, and prediction accuracy was systematically examined on an application of evaluating the performances of a 780 cm 2 aqueous organic redox flow battery (AORFB), using potential anolyte candidates in dihydroxyphenazine (DHP)-based family of organic materials. A validated computationally expansive 3-dimensional multi-physics finite element model by COMSOL was used as the ground truth and provided the training data set for the DeepONet. 1280 samples were generated with 10 properties to mimic the different possible anolyte candidates, and the cell performances were evaluated under 10 different combined operating conditions. The accuracy comparisons for the two computationally efficient models show that both models can provide comparable accuracy in predicting cell charging/discharging voltage curves. DeepONet can provide slightly higher overall accuracy than EZBattery with faster calculation speed, but highly relies on the training dataset. EZBattery does not need a training dataset and can provide interpretable physics-based explanations of the results, while being more flexible to adjust to adapt any different cell designs, flow battery architectures, and electrolyte materials.
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Bao, Jie [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Howard, Amanda [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000264116198), El Bendali, Ayoub [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Mohammed VI Polytechnic University, Ben Guerir (Morocco)], Chen, Yunxiang [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Fu, Yucheng [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000282570845), Gao, Peiyuan [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Kim, Soowhan [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Louie, Tiffany [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Carnegie Mellon University, Pittsburgh, PA (United States)], Yuan, Grace [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Liu, Alvin [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Jiang, Qixuan [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); University of Washington, Seattle, WA (United States)], Zeng, Chao [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Xu, Zhijie [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000304594531), Stinis, Panos [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); University of Washington, Seattle, WA (United States)], Wang, Wei [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000232977161), Sprenkle, Vincent [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]. 2025-08-19. Computationally efficient models for aqueous organic redox flow batteries. https://doi.org/10.1016/j.est.2025.118134
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