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Updated: Sep 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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ディープラーニングによるコンピュータビジョンとトランスファーラーニングによる異質な触媒における多孔構造と反応性輸送の結合を視覚化

Yuan Yu1, Baoli Wu2, Rui Wei1

  • 1State Key Laboratory of Urban-rural Water Resource and Environment, School of Environment, Harbin Institute of Technology, Harbin, China.

Nature communications
|August 29, 2025
PubMed
まとめ

この研究は,多孔構造と異質な触媒における反応性輸送の関係を視覚化するために,ディープラーニングのコンピュータビジョン方法を導入します. アニゾトロプ材料の反応速度を正確に予測し,従来の方法の限界を克服します.

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