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  1. B100 理学部/理学研究科
  2. B100a 雑誌掲載論文
  3. 学術雑誌

Relevance of hydrogen bond definitions in liquid water

http://hdl.handle.net/2237/8784
f39ee9e9-2865-4c17-b7d2-c97ab4c0ecbf
名前 / ファイル ライセンス アクション
JourChemPhys_126-54503.pdf JourChemPhys_126-54503.pdf (97.7 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2007-09-27
タイトル
タイトル Relevance of hydrogen bond definitions in liquid water
著者 Matsumoto, Masakazu

× Matsumoto, Masakazu

WEKO 19220

Matsumoto, Masakazu

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権利
権利情報 Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
抄録
内容記述タイプ Abstract
内容記述 To evaluate the relevance of treating the hydrogen bonds in liquid water as a digital (discrete) network and applying topological analyses, a framework to optimize the fitting parameters in various hydrogen bond definitions of liquid water is proposed. Performance of the definitions is quantitatively evaluated according to the reproducibility of hydrogen bonding in the inherent structure. Parameters of five popular hydrogen bond definitions are optimized, for example. The optimal choice of parameters for the hydrogen bond definitions accentuates the binary nature of the hydrogen bonding and the intrinsic network topology of liquid water, especially at the low temperature region. The framework provides a solid basis for network analyses, which have been utilized for water, and is also useful for designing new hydrogen bond definitions.
出版者
出版者 American Institute of Physics
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_6501
タイプ journal article
DOI
関連識別子
識別子タイプ DOI
関連識別子 http://dx.doi.org/10.1063/1.2431168
ISSN
収録物識別子タイプ ISSN
収録物識別子 0021-9606
書誌情報 THE JOURNAL OF CHEMICAL PHYSICS

巻 126, p. 054503-054503, 発行日 2007-02-07
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/8784
識別子タイプ HDL
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