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Updated: May 28, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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磁铁的结构和动力学 ((001)) /水接口从基于神经网络潜力的分子动力学模拟

Salvatore Romano1,2, Pablo Montero de Hijes1, Matthias Meier1

  • 1Faculty of Physics, University of Vienna, Kolingasse 14-16, 1090 Vienna, Austria.

Journal of chemical theory and computation
|February 13, 2025
PubMed
概括

研究人员开发了磁铁/水接口的神经网络潜力,通过分子动力学模拟,揭示了新的低覆盖水结构和磁铁 (001) 表面的异型扩散.

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相关概念视频

Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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