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The dynamics of solid and liquid phases of water octamer, decamer, and dodecamer

  • Elena D. BelegaEmail author
Original Research
  • 17 Downloads

Abstract

This paper presents the results of dynamic behavior modeling of phase states (solid and liquid) of water clusters ((H2O)8, (H2O)10, and (H2O)12) by molecular dynamics method. The initial configurations of the clusters were cube for octamer, pentagonal prism for decamer, and fused-cube structure for dodecamer. The different analytical interaction potentials (TIPnP (n = 3, 4), SPC, and SPC/E) were applied to the phase dynamics of water octamer to choose the most appropriate potential for the study. The dynamic criteria based on the molecule’s potential energy distribution were applied for identification of solid and liquid phases of decamer and dodecamer. The most probable conformers of decamer and dodecamer in different phases were obtained.

Keywords

Water octamer Water decamer Water dodecamer Cluster phase state Molecular dynamics Microcanonical ensemble 

Notes

Acknowledgments

EDB express gratitude to professor Yu. V. Novakovskaya for the joint discussion of the work’s results.

Compliance with ethical standards

Conflict of interest

Elena D. Belega, the author of the manuscript, confirms that she has no conflict of interest.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of ChemistryMoscow State UniversityMoscowRussian Federation

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