Investigation of structural evolution of hydrogen-bond networks of water clusters at 1 and 300 K

Abstract

Computer simulation of water clusters (H2O)n, Na+(H2O)n and K+(H2O)n (n ≤ 8) at temperatures of 1 and 300 K was carried out using the Monte Carlo method. All the types of the hydrogen-bond network structures at equilibrium configurations of the water clusters and, among them, the most probable ones at temperatures of 1 and 300 K, were detected. The analysis of the most probable types of hydrogen-bond networks at equilibrium configurations of water clusters revealed that clusters with n water molecules inherit the configuration of clusters with n − 1 water molecules with an accuracy of one hydrogen bond.