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Updated: Sep 10, 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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分子ダイナミクスのシミュレーションに基づいた移動反応物質の非調和的吸収自由エネルギーと明らかな活性化バリア

Philipp N Plessow1

  • 1Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.

Journal of chemical theory and computation
|August 26, 2025
PubMed
まとめ

この研究では,ゼオライトの吸収自由エネルギーを計算するための分子動力学 (MD) シミュレーション法が導入されます. このアプローチは,CO,プロペン,ケテンのエネルギー計算を精製し,PBE-D3が活性化バリアを過小評価していることを明らかにします.

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