Water clusters and density fluctuations in liquid water based on extended hierarchical clustering methods.

ABSTRACT: The microscopic structures of liquid water at ambient temperatures remain a hot debate, which relates with structural and density fluctuations in the hydrogen bond network. Here, we use molecular dynamics simulations of liquid water to study the properties of three-dimensional cage-like water clusters, which we investigate using extended graph-based hierarchical clustering methods. The water clusters can cover over 95% of hydrogen bond network, among which some clusters maximally encompass thousands of molecules extending beyond 3.0 nm. The clusters imply fractal behaviors forming percolating networks and the morphologies of small and large clusters show different scaling rules. The local favored clusters and the preferred connections between adjacent clusters correspond to lower energy an

SUBMITTER: Gao Y 

PROVIDER: S-EPMC9110331 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature