On the Problem of Criteria for Phase Transitions in Water Clusters (A Hexamer and Octamer Example)

The study concerns the dynamics of a network of hydrogen bonds in small water clusters (on the example of hexamer and octamer clusters). The numerical experiment is carried out with the molecular dynamics method using two analytical rigid potentials TIP4P and TIP5P. According to the obtained results...

Full description

Saved in:
Bibliographic Details
Published in:Journal of structural chemistry 2018-11, Vol.59 (6), p.1381-1386
Main Authors: Belega, E. D., Elyutin, P. V., Trubnikov, D. N.
Format: Article
Language:English
Subjects:
Atomic
Atomic/Molecular Structure and Spectra
Chemical bonds
Chemistry
Chemistry and Materials Science
Clusters
Hydrogen bonds
Inorganic Chemistry
Molecular
Molecular dynamics
Optical and Plasma Physics
Phase transitions
Physical Chemistry
Solid State Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The study concerns the dynamics of a network of hydrogen bonds in small water clusters (on the example of hexamer and octamer clusters). The numerical experiment is carried out with the molecular dynamics method using two analytical rigid potentials TIP4P and TIP5P. According to the obtained results, the criteria of phase transitions provided by the cluster theory are not reliable enough in the case of small water clusters. This is testified by the distributions of potential energies of individual molecules in the clusters. It is shown that the appearance of several peaks in these distributions reflects the number of hydrogen bonds between the molecule and other molecules of the cluster.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476618060185