Open AccessMolecular dynamics of water clusters and interaction potentials
Author(s) -
E. D. Belega,
D. N. Trubnikov
Publication year - 2019
Publication title -
doklady akademii nauk. rossijskaâ akademiâ nauk
Language(s) - English
Resource type - Journals
ISSN - 0869-5652
DOI - 10.31857/s0869-56524846659-662
Subject(s) - cluster (spacecraft) , molecular dynamics , chemical physics , dynamics (music) , hydrogen bond , statistical physics , water cluster , liquid water , molecule , potential energy , phase (matter) , connection (principal bundle) , physics , chemistry , thermodynamics , computational chemistry , atomic physics , computer science , mathematics , quantum mechanics , acoustics , programming language , geometry
The molecular dynamics method was used to analyze the dynamic characteristics of water clusters in the solid and liquid phase. A criterion is proposed for choosing the interaction potential, which is based on the distributions of the potential energy of cluster molecules in different phases. The connection of the obtained distributions with the dynamics and structure of the hydrogen bonds’ net of the cluster is shown.