Modeling of Phase Transitions in Weakly Bound Molecular Clusters


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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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E. Belega

Faculty of Chemistry

编辑信件的主要联系方式.
Email: EDBelega@gmail.com
俄罗斯联邦, Moscow, 119991

D. Trubnikov

Faculty of Chemistry

Email: EDBelega@gmail.com
俄罗斯联邦, Moscow, 119991

A. Chulichkov

Faculty of Physics

Email: EDBelega@gmail.com
俄罗斯联邦, Moscow, 119991

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