Computer aided desing for next generation flow batteries

Rezultaty

Report on general non-isothermal cell modelling

Report with model description and validation with preliminary experiments M24. Description of the non-isothermal model developed in Task 3.2, performed with the most promising chemicals selected in Task 3.1 (up to 3). The model should have an average error less than 10% in comparison with experimental data in the considered range of operating conditions. At least 4 different loading currents will be considered.

Multiphysics packed bed reactor model able to reproduce current production as a function of flow and pressure

The model developed in Task 2.3 should be able to reproduce current production with an accuracy >90% for a set of various realistic flows and pressures. Decrease in current as function of operating time should be reproduced with >85% accuracy after 100 and 1000 hours operation.

Report on the stability studies

Report on the Task 1.4 Stability studies aim at testing promising RFB materials in terms of electrochemical and chemical stability. Kinetic measurements are carried out to provide decomposition rates. If high quality kinetic data are obtained, regression models may aid to improve the stability of electrolytes. initial repot at M24 and update at M36.

Report on the modelling of electrochemical kinetics

We report the findings of the CDFT simulation of the redox kinetics of the most interesting molecules in this project, done in Task 1.3. We will use Machine learning methods to rationalize these results but due to the small sample size this will probably be not very efficient. There is basically no theoretical understanding of the redox kinetic of this type of molecules and all information we will get is useful.

Multiphysics redox-flow battery FEM battery model, parametrized by DFT and experimental data and able to reproduce experimental voltage/current data for long-term battery operation

Report on the simulations done in Tasks 2.1 and 2.2. The experimental electrochemical charge-discharge curves should be reproduced by the model with >95 % accuracy in terms of voltage and capacity values. The decrease in voltage and capacity after 100 and 1000 hours of operation should be reproduced by >90% accuracy.

Report on general isothermal cell modelling

Report with model description and validation with preliminary experiments M18. Description of the isothermal model developed in Task 3.1, performed with different chemicals modelled in WP2 (up to 5). The model should have an average error less than 10% in comparison with experimental data in the considered range of operating conditions and at least 4 different loading currents will be considered.

Report on multi-cells stack system and shunt current distribution modelling

Report with model description and validation with experiments in Task 4.4 at M30. Description of the multi-cells stack system model developed in Task 3.3 and performed for the most promising chemicals modelled in Task 3.2 (up to 2), at least 5 cells will be considered as well as an estimation of internal losses due to shunt currents and at least 4 different loading currents will be considered.

Report on the techno-economic modelling

Report with model description and simulations results M36. Description of the model developed in Task 3.5 and the assumptions for the cost estimations with up to two chemicals selected in Task 3.3 and for at least two European test cases. Additionally, solid boosters will be investigated. An extensive sensitivity analysis to the more critical assumptions will be carried on in order to estimate the uncertainty. Whether possible, it could be performed a validation of the model with existing open source ones capable to deal with similar problems like the PNNL Cost-Performance Tool (DOE-OE sponsored) for Estimation of Capital Costs for Redox Flow Batteries.

Report on short stack testing

We will report the result of the short stack testing done in Task 4.4. The candidates for the task are selected based on Task 4.3. The aim of the task is to provide data for the verification of the models developed in Task 3.3. Comparison with state-of-the-art systems will also be included.

Report on organic synthesis

First report on synthesis routes for the new molecules synthesized in Task 4.2 at M18, followed by update on the synthesis of novel candidates chosen based on result of WP1. The reports contain a careful description of the synthesis steps and product characterization.

Virtual library of bio-inspired molecules

Report on the Task 1.1 at M12. The virtual molecular library includes redox potentials and aqueous solubility data, as well as molecular descriptors, obtained from DFT calculations carried out for ca. 1000 organic molecules. The virtual library will serve as a training set to develop a high-throughput screening procedure.

Report on electrochemical experiments

First report on electrochemical testing of the initial candidates done in Task 4.2, recommending species for flow battery testing in Task 4.3. Update at M24 reports on electrochemical performance, solubility and stability of the new molecules synthesized in Task 4.2, and the final report in M36 including also the performance of the novel candidates chosen based on result of WP1 and synthesized in Task 4.2.

Report on flow battery testing

First report on flow battery testing of molecules done in Task 4.3. Molecules are selected based on Task 4.2 on M18, to be used for validation of the flow battery models developed in Tasks 2.1 and 3.1. Updated report on M36 will report on the flow battery performance of the new molecules synthesized in task 4.1. Comparison of the experimental and simulated performance of the battery will also be reported here. Both reports include a comparison with the performance of the state-of-the-art flow battery systems.

Report on methodology for high-throughput screening of RFB compounds

M18 report on the Task 1.2: We demonstrate the prediction quality of the developed screening tool. The used machine learning methods and prediction score related to the DFT calculations will be reported.M36 report on the Task 1.2: The improvements of M18 tool will be reported. An analysis of the prediction tool usefulness in this project will be reported.

Report of modelling flow batteries with the solid boosters

Report with model description and comparison with detailed simulations and experiments M36. Description of the model with solid boosters done in Task 3.4 according to the Task 2.3 outcome and accuracy assessment based on multiphysics modelling results. Several different loading currents will be considered.

Project website opened

The website will be opened at M3 to promote the project by introducing its goals and partners’ backgrounds. On this site, the consortium will publish the highlights, different project results, public deliverables and other news. Webpages will have content targeted both to specialists and non-specialists.

Data management plan

A Data Management Plan DMP (D6.2) will be produced by Aalto at the beginning of the project (M6) in compliance with the EC guidelines, including:-the handling of research data during and after the project,-the identification of the data that will be collected processed and generated, including research data, environmental and economic evaluations,-the methodology and standards that will be applied,-whether the data will be shared and made open access and how, partners have notably already agreed on providing open access to part of the project publications,-how the data will be curated and preserved-management of databases to collect data from the project,-management of internal requirements of the partners.The DMP will evolve during the project and it will reflect the status of the project. Updates of the data management plan are thus planned in M14, 22 and 36.

Publikacje

Understanding Electron Transfer Reactions Using Constrained Density Functional Theory: Complications Due to Surface Interactions

Autorzy: Arsalan Hashemi, Pekka Peljo, Kari Laasonen
Opublikowane w: Journal of Physical Chemistry C, Numer 127/7, 2023, Strona(/y) 3398–3407, ISSN 1932-7447
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpcc.2c06537

Life cycle assessment (LCA) for flow batteries: A review of methodological decisions

Autorzy: Michael Dieterle, Peter Fischer, Marie-Noëlle Pons, Nick Blume, Christine Minke, Aldo Bischi
Opublikowane w: Sustainable Energy Technologies and Assessments, 2022, ISSN 2213-1388
Wydawca: Elsevier Limited
DOI: 10.1016/j.seta.2022.102457

Mixed Integer Linear Program model for optimized scheduling of a vanadium redox flow battery with variable efficiencies, capacity fade, and electrolyte maintenance

Autorzy: Diana Cremoncini, Guido Francesco Frate, Aldo Bischi, Lorenzo Ferrari
Opublikowane w: Journal of Energy Storage, 2023, ISSN 2352-152X
Wydawca: Elsevier Ltd
DOI: 10.1016/j.est.2022.106500

Density Functional Theory and Machine Learning for Electrochemical Square-Scheme Prediction: An Application to Quinone-type Molecules Relevant to Redox Flow Batteries

Autorzy: Arsalan Hashemi, Reza Khakpour, Amir Mahdian, Michael Busch, Pekka Peljo, Kari Laasonen
Opublikowane w: Digital Discovery, 2023, ISSN 2635-098X
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3dd00091e

N-alkylated pyridoxal derivatives as negative electrolyte materials for aqueous organic flow batteries: Computational screening

Autorzy: Andrea Hamza, Flóra Boróka Németh, Ádám Madarász, Anton Nechaev, Petri Pihko, Pekka Peljo, Imre Pápai
Opublikowane w: Chemistry A European Jounral, 2023, ISSN 0947-6539
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202300996

Thermodynamics, Charge Transfer and Practical Considerations of Solid Boosters in Redox Flow Batteries

Autorzy: Mahdi Moghaddam, Silver Sepp, Cedrik Wiberg, Antonio Bertei, Alexis Rucci, Pekka Peljo
Opublikowane w: Molecules, Numer 26/8, 2021, Strona(/y) 2111, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26082111

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