论文标题
液态水中的分子聚集：拉普拉斯光谱和H键网络的光谱聚类
Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network
论文作者
论文摘要
基于Laplace矩阵的分析的光谱聚类方法的应用是H键网络全局属性的可接受指标。拉普拉斯光谱的第一个峰包含六个特征值。这些结果表明，在我们的模拟系统中始终形成六个社区，独立于立方盒中的分子数量。我们表明，簇表面上的H键环境与簇内部发现的环境不同。在表面分子的情况下，四配位分子的分数明显更大。我们的工作强调，周期性的边界条件始终导致系统中的聚类。
Application of the spectral clustering method based on the analyses of the Laplace matrix is an acceptable indicator of the global properties of H-bonded network. The first peak of the Laplace spectra contains six eigenvalues. These results suggest that six communities are always formed in our simulated systems independently of the number of molecules in the cubic box. We showed that the H-bonded environment on the surface of the clusters is different from what can be found inside of the clusters. The fraction of four-coordinated molecules is significantly larger in the case of surface molecules. Our work emphasizes that the periodic boundary conditions always cause clustering in the system.
