Modeling of Phase Transitions in Weakly Bound Molecular Clusters
| Autor: | E. D. Belega, Dmitrii N. Trubnikov, A. I. Chulichkov |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Phase transition
Study phase 010304 chemical physics Hydrogen bond General Mathematics Random hexamer 010402 general chemistry 01 natural sciences 0104 chemical sciences Molecular dynamics Chemical physics 0103 physical sciences Principal component analysis Physics::Atomic and Molecular Clusters Histone octamer Isomerization Mathematics |
| Zdroj: | Doklady Mathematics. 98:592-595 |
| ISSN: | 1531-8362 1064-5624 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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