The dynamics of solid and liquid phases of water octamer, decamer, and dodecamerстатья Исследовательская статья

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[1] Belega E. D. The dynamics of solid and liquid phases of water octamer, decamer, and dodecamer // Structural Chemistry. — 2018. 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. [ DOI ]

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