Size-dependent phase changes in water clusters

Toshihiro Kaneko, Takuma Akimoto, Kenji Yasuoka, Ayori Mitsutake, Xiao Cheng Zeng

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We investigate melting behavior of water clusters (H2O) N (N = 7, 8, 11, and 12) by using multicanonical-ensemble molecular dynamics simulations. Our simulations show that the melting behavior of water clusters is highly size dependent. Based on the computed canonical average of the potential energy and heat capacity CV, we conclude that (H 2O)8 and (H2O)12 exhibit first-order-like phase change, while (H2O)7 and (H 2O)11 exhibit continuous-like phase change. The melting temperature range for (H2O)8 and (H2O) 12 can be defined based on the peak position of CV(T) and dCV(T)/dT (where T is the temperature). Moreover, for (H 2O)8 and (H2O)12, the solid- and liquid-like phases separate temporally in the course of simulation. In contrast, no temporal separation of solid- and liquid-like phases is observed for (H 2O)7 and (H2O)11. In light of the notable temporal separation of solid- and liquid-like phases for(H 2O)8 and (H2O)12, an alternative computer approach for estimating the melting temperature range is proposed based on the time-dependent Lindemann parameters. We find that the melting temperature range estimated from both definitions is consistent with each other for (H2O)8 and (H2O)12 but not for (H2O)7 and (H2O)11. We also find that the melting behavior of small water clusters can be conveniently assessed if the energy differences of neighbor-sized clusters at zero temperature are known.

Original languageEnglish
Pages (from-to)3083-3087
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume7
Issue number10
DOIs
Publication statusPublished - 2011 Oct 11

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Melting point
Melting
melting
Water
Liquids
water
liquid phases
Potential energy
Specific heat
Molecular dynamics
temperature
Hydrogen
Temperature
simulation
Computer simulation
estimating
potential energy
specific heat
molecular dynamics
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

Size-dependent phase changes in water clusters. / Kaneko, Toshihiro; Akimoto, Takuma; Yasuoka, Kenji; Mitsutake, Ayori; Zeng, Xiao Cheng.

In: Journal of Chemical Theory and Computation, Vol. 7, No. 10, 11.10.2011, p. 3083-3087.

Research output: Contribution to journalArticle

Kaneko, T, Akimoto, T, Yasuoka, K, Mitsutake, A & Zeng, XC 2011, 'Size-dependent phase changes in water clusters', Journal of Chemical Theory and Computation, vol. 7, no. 10, pp. 3083-3087. https://doi.org/10.1021/ct200458m
Kaneko, Toshihiro ; Akimoto, Takuma ; Yasuoka, Kenji ; Mitsutake, Ayori ; Zeng, Xiao Cheng. / Size-dependent phase changes in water clusters. In: Journal of Chemical Theory and Computation. 2011 ; Vol. 7, No. 10. pp. 3083-3087.
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