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CompBat

Financiado

Cerrado

Computer aided desing for next generation flow batteries

CompBat will focus on developing tools for discovery of new prospective candidates for next generation flow batteries, based on machine learning assisted high-throughput screening. Density functional theory calculations will be us... ver más

31/05/2023

AALTO

2M€

Presupuesto del proyecto: 2M€

Líder del proyecto

AALTO KORKEAKOULUSAATIO SR No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 7 Participantes

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2023-05-31

LC-BAT-3-2019: Modelling and simulation for Redox...

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Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

7 Participantes

AALTO

315.05K€ | Lider

UNIVERSITY OF TURKU

180.21K€ | Participante

UNIVERSITY OFJYVASKYLAN

271.38K€ | Participante

197.77K€ | Participante

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Duración del proyecto: 43 meses Fecha Inicio: 2019-10-31
Fecha Fin: 2023-05-31

Líder del proyecto

AALTO KORKEAKOULUSAATIO SR No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 2M€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto CompBat will focus on developing tools for discovery of new prospective candidates for next generation flow batteries, based on machine learning assisted high-throughput screening. Density functional theory calculations will be used to obtain data on solubilities and redox potentials of different molecules, and machine learning methods are used to develop high-throughput screening tools based on the obtained data. The results of the high-throughput screening are validated with experimental results. Target molecules will be bio-inspired organic compounds, as well as derivatives of the redox active specialty chemical already manufactured in bulk quantities. Stability and reversibility of the molecules will also be investigated by DFT calculation, experimental investigations and machine learning methods, for a selected group of interesting molecules. Numerical modelling of flow battery systems will be performed with finite element method, and with more general zero-dimensional models based on mass-transfer coefficients. The models will be verified experimentally, and the modelling will generate a data-set to allow prediction of the flow battery cell performance based on properties of the prospective candidates obtained from high-throughput screening. This data is used then to predict the flow battery system performance from the stack level modelling. Freely available cost estimation tools are then adapted to estimate the system performance also in terms of cost. This approach will allow prediction of the battery performance from molecular structure to cost. Furthermore, the concept of using solid boosters to enhance the battery capacity will be investigated by developing models to simulate the performance of such a systems, and validating the models experimentally with the candidates already reported in the literature.

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