Modeling of Phase Transitions in Weakly Bound Molecular Clusters
- Authors: Belega E.D.1, Trubnikov D.N.1, Chulichkov A.I.2
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Affiliations:
- Faculty of Chemistry
- Faculty of Physics
- Issue: Vol 98, No 3 (2018)
- Pages: 592-595
- Section: Mathematics
- URL: https://journals.rcsi.science/1064-5624/article/view/225590
- DOI: https://doi.org/10.1134/S1064562418070177
- ID: 225590
Cite item
Abstract
The method of molecular dynamics was used for modeling the isomerization of a hydrogen bonding network in small water clusters (hexamer and octamer). The collective modes of the particles moving in the clusters were determined by applying principal component analysis. An entropy criterion for phase transitions in water clusters was suggested. This criterion can be used to study phase transitions in weakly bound atomic and molecular clusters.
About the authors
E. D. Belega
Faculty of Chemistry
Author for correspondence.
Email: EDBelega@gmail.com
Russian Federation, Moscow, 119991
D. N. Trubnikov
Faculty of Chemistry
Email: EDBelega@gmail.com
Russian Federation, Moscow, 119991
A. I. Chulichkov
Faculty of Physics
Email: EDBelega@gmail.com
Russian Federation, Moscow, 119991