Towards autonomous high-throughput multiscale modelling of battery interfaces

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Towards autonomous high-throughput multiscale modelling of battery interfaces
Title:
Towards autonomous high-throughput multiscale modelling of battery interfaces
Other Titles:
Energy & Environmental Science
Publication Date:
20 December 2021
Citation:
Deng, Z., Kumar, V., Bölle, F. T., Caro, F., Franco, A. A., Castelli, I. E., Canepa, P., & Seh, Z. W. (2022). Towards autonomous high-throughput multiscale modelling of battery interfaces. Energy & Environmental Science, 15(2), 579–594. https://doi.org/10.1039/d1ee02324a
Abstract:
To date, battery research largely follows an “Edisonian” approach based on experimental trial-and-error in contrast to a systematic strategy of design-of-experiments. Battery interfaces are arguably the most important yet the least understood components of energy storage devices. To transform the way we perform battery research, theory and computations can be used simultaneously to understand and guide the design of meaningful and targeted experiments. However, it is well known that modelling of battery interfaces is computationally prohibitive in terms of both resources and time due to the large size of systems to provide realistic and descriptive models. Recently, automated and intelligent in silico tools have been developed to accelerate the description of materials, such as workflows designed to generate, handle and analyse hundreds of thousands of materials data and at different scales. Here, we assess the latest computational strategies, outline unresolved questions, and propose future directions that will guide and drive future developments of interfaces in energy storage devices. The future directions include the development of complementary experimental techniques, such as high-throughput automated materials synthesis, operando characterization, cell assembly and integrated platforms for device testing.
License type:
Publisher Copyright
Funding Info:
This research / project is supported by the National Research Foundation - NRF Fellowship
Grant Reference no. : NRF-NRFF2017-04

This research / project is supported by the National Research Foundation - NRF Fellowship
Grant Reference no. : NRFF12-2020-0012

This research / project is supported by the National Research Foundation (Singapore) / Agence Nationale de la Recherche (France) - ANR-NRF Joint Grant Call
Grant Reference no. : ANR-NRF NRF2019-NRF-ANR073

Overseas Fund:- 1) Independent Research Fund Denmark (Danish ERC Programme, project “Multiscale Design of Electrochemical Metamaterials” and Green Transition Project 1, project “Reconfigurable Metamaterials for Next Generation High-capacity Batteries” under grant numbers 0227-00001B and 0217-00111B 2) European Union’s Horizon 2020 research and innovation programme for the funding support through the European Research Council (grant agreement 772873, “ARTISTIC” project 3) European Union’s Horizon 2020 research and innovation programme under grants agreement No 957189 (BIG-MAP) and No 957213 (BATTERY 2030+)
Description:
ISSN:
1754-5692
1754-5706
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