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Modeling of Phase Transitions in Weakly Bound Molecular Clusters

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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.

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Authors and Affiliations

  1. Faculty of Chemistry, Moscow State University, Moscow, 119991, Russia

    E. D. Belega & D. N. Trubnikov

  2. Faculty of Physics, Moscow State University, Moscow, 119991, Russia

    A. I. Chulichkov

Authors
  1. E. D. Belega
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  2. D. N. Trubnikov
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  3. A. I. Chulichkov
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Corresponding author

Correspondence to E. D. Belega.

Additional information

Original Russian Text © E.D. Belega, D.N. Trubnikov, A.I. Chulichkov, 2018, published in Doklady Akademii Nauk, 2018, Vol. 98, No. 4.

The article was translated by the authors.

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Belega, E.D., Trubnikov, D.N. & Chulichkov, A.I. Modeling of Phase Transitions in Weakly Bound Molecular Clusters. Dokl. Math. 98, 592–595 (2018). https://doi.org/10.1134/S1064562418070177

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  • DOI: https://doi.org/10.1134/S1064562418070177

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