Hierarchical clustering analysis of hydrogen bond networks in aqueous solutions

作者：Yixuan Feng, Hongwei Fang, Yitian Gao, Ke Ni · 发表于：Physical Chemistry Chemical Physics · 年份：2022 · DOI：10.1039/d2cp00099g · 被引用次数：9 · 研究领域：Spectroscopy and Quantum Chemical Studies、Free Radicals and Antioxidants、Molecular spectroscopy and chirality

, fragment, the average number, size and lifetime of these structures consistently decrease as the concentration increases. Ionic effects on disrupting rings and fragments are significant in the first hydration shell, especially with sodium cations, and these effects weaken beyond the first hydration shell. Regarding the clusters obtained using the Louvain algorithm, our results indicate that clusters break and become smaller as the NaCl concentration increases. The presence of ions also leads to the isolation of clusters and therefore the inhibition of changes. The lifetime of clusters increases with NaCl concentration, indicating the slowed breakage and reformation of clusters in NaCl solutions. This method can be further applied to quantitatively characterize hydrogen bond networks to elucidate more properties of aqueous solutions.