Doklady Mathematics

, Volume 98, Issue 3, pp 592–595 | Cite as

Modeling of Phase Transitions in Weakly Bound Molecular Clusters

  • E. D. BelegaEmail author
  • D. N. Trubnikov
  • A. I. Chulichkov


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.


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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • E. D. Belega
    • 1
    Email author
  • D. N. Trubnikov
    • 1
  • A. I. Chulichkov
    • 2
  1. 1.Faculty of ChemistryMoscow State UniversityMoscowRussia
  2. 2.Faculty of PhysicsMoscow State UniversityMoscowRussia

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