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The Journal of Chemical Physics
Article . 2025 . Peer-reviewed
License: CC BY
Data sources: Crossref
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https://dx.doi.org/10.48550/ar...
Article . 2025
License: CC BY NC ND
Data sources: Datacite
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douka: A universal platform of data assimilation for materials modeling

Authors: Aoi Watanabe; Ryuhei Sato; Ikuya Kinefuchi; Yasushi Shibuta;

douka: A universal platform of data assimilation for materials modeling

Abstract

A large-scale, general-purpose data assimilation (DA) platform for materials modeling, douka, was developed and applied to nonlinear materials models. The platform demonstrated its effectiveness in estimating physical properties that cannot be directly obtained from observed data. Furthermore, it enables state estimation with quantified uncertainty, thereby providing researchers with a new aspect for analyzing the underlying physical process and guiding future model refinements. DA was successfully performed using experimental images of oxygen evolution reaction at a water electrolysis electrode, enabling the estimation of oxygen gas injection velocity and bubble contact angle. Furthermore, large-scale ensemble DA was conducted on the supercomputer Fugaku, achieving state estimation with up to 8192 ensemble members. The results confirmed that runtime scaling for the prediction step follows the weak scaling law, ensuring computational efficiency even with increased ensemble sizes. These findings highlight the potential of douka as a new approach for data-driven materials science, integrating experimental data with numerical simulation.

Related Organizations
Keywords

Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Computational Physics (physics.comp-ph), Physics - Computational Physics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green
hybrid