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Updated: Jun 13, 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

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在分子动力学模拟中使用和力场实现反应性

Jordan J Winetrout1,2, Krishan Kanhaiya1,2,3, Joshua Kemppainen4

  • 1Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO, USA.

Nature communications
|September 11, 2024
PubMed
概括

我们开发了一种更快,更准确的方法来模拟原子规模的化学反应和材料故障. 这种反应性分子动力学方法,INTERFACE力场 (IFF-R),能够可靠地模拟键断裂和形成过程.

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