The nano-structural inhomogeneity of dynamic hydrogen bond network of TIP4P/2005 water.

ABSTRACT: A method for studying the time dependence of the short-range molecular order of water has been proposed. In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 Å. The instantaneous configurations obtained with the molecular dynamics method have been sequentially analyzed. The mutual orientation of each molecule with its neighboring molecules has been studied and the interaction energy of each pair of neighbor molecules has been calculated. The majority of mutual orientation angles between molecules lie in the interval [0°; 20°]. More than 85% of the molecular pairs in each instantaneous configuration form H-bonds and the H-bond network includes all water molecules in the temperature range 233-293 K. The number of H-bonds fluctuates n

SUBMITTER: Belosludov V 

PROVIDER: S-EPMC7192952 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature