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Updated: Feb 21, 2026

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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空気-水界面における自由O-H放緩のメカニズムは,機械学習加速分子動力学シミュレーションによって明らかになりました

Hujun Shen1, Ling Chen1, Hengxiu Yang1

  • 1Guizhou Provincial Key Laboratory of Key Materials and Devices for Solid-State Batteries, Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018, China.

The Journal of chemical physics
|February 19, 2026
PubMed
まとめ

振動総周波数生成 (VSFG) スペクトロスコピーは,分子内エネルギー伝送 (IET) と再方向化 (REOR) が,空気-水界面の自由O-H群に比較的に影響することを明らかにしています. 核量子効果は,これらのリラックスプロセスを加速します.

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