The topological and dynamic characteristics of H-bond networks in water according to computer simulation results

Abstract

The classic molecular dynamics methods were employed to calculate the topological and dynamic characteristics of H-bond networks in water with the use of various model potentials. The explicit inclusion of specific intermolecular interactions between oxygen and hydrogen atoms additionally stabilized tetrahedrally coordinated molecules and, as a consequence, increased their number in the system. The lifetimes of H-bonds were found to characterize high correlation of movements of nearest environment molecules.