H-bond patterns and structure distributions of water octamer (H2O)8 at finite temperatures

• Miyake, Toshiko

• Aida, Misako

抄録

The NVT ensemble of water octamer is divided into the configurational subsets, which correspond to the topology-distinct H-bond patterns, and the relative molar Helmholtz energies of the H-bond patterns are evaluated. The method is based on the combination of standard Monte Carlo techniques with defined H-bond patterns. The structure distributions of water octamers at 200 and 300 K are presented based on the H-bond patterns instead of the ‘inherent structures'. The thermodynamically favored structures of water octamer, which are energetically favored and readily feasible (entropy-favored for cluster formation), are presented.

収録刊行物

• Chemical Physics Letters

  Chemical Physics Letters 427 (1-3), 215-220, 2006-08-18

  Elsevier

詳細情報

• CRID: 1050296265987768704
• NII論文ID: 120000878067
• NII書誌ID: AA00602122
• Web Site: http://ir.lib.hiroshima-u.ac.jp/00017050
• 本文言語コード: en
• 資料種別: journal article
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  • CiNii Articles
  • KAKEN