表面过程的动力学:亚流动和非亚流动能量消耗的影响
Gang Meng1, Yaolong Zhang2, Bin Jiang1
11State Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, China;
Annual review of physical chemistry
|December 5, 2025
概括
这篇评论探讨了分子表面动态中的能量消耗. 机器学习模型和先进的模拟揭示了对附带和非附带能量转移机制的关键见解.
科学领域:
- 表面科学和物理化学,专注于界面上的分子动力学.
背景情况:
- 与固体表面的分子相互作用是由能量消散控制的.
- 最近的实验进步需要对能量转移机制进行理论研究.
研究的目的:
- 审查近期模拟表面动态的发展,强调能量消耗.
- 突出对电和非电能量转移通路的新理解.
主要方法:
- 使用理论方法来建模表面动力学.
- 采用机器学习用于高维的潜在能量表面和摩擦张量器.
- 整合机器学习与混合量子-经典动力学 (例如,带有电子摩擦的分子动力学,独立的电子表面跳跃).
主要成果:
- 先进的模拟提供了对附带电流和非附带电流能量消散通道的洞察.
- 机器学习加速了复杂电子属性的表示.
- 第一原则模拟使实验表面动态观测的深入解释成为可能.
结论:
- 通过机器学习增强的理论建模,为表面动态提供了前所未有的洞察力.
- 了解能量消散机制是控制表面分子相互作用的关键.
- 这种方法弥合了表面科学中理论预测和实验发现之间的差距.
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