机器学习分子动力学辅助材料凝固形核研究进展

陈名毅, 胡俊伟, 余耀辰, 牛海洋

Advances in Machine Learning Molecular Dynamics to Assist Materials Nucleation and Solidification Research

CHEN Mingyi, HU Junwei, YU Yaochen, NIU Haiyang

图5 第一性原理精度的水均质形核过程分子动力学模拟[91]

Fig.5 Molecular dynamics simulation of the homogeneous ice nucleation with ab-initio accuracy[91] (The areas wrapped in orange are the ice nuclei. The areas wrapped in green are high-mobile regions. Solid-like, liquid-like, and imperfect coordinated water molecules are colored in blue, pink, and red, respectively)