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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

Residual entropy of ordinary ice from multicanonical simulations

http://hdl.handle.net/2237/00029134
753ff0ae-03ef-4741-83fe-7fb1459209aa
名前 / ファイル ライセンス アクション
PhysRevB_75_092202.pdf PhysRevB_75_092202 (139.5 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-12-21
タイトル
タイトル Residual entropy of ordinary ice from multicanonical simulations
著者 Berg, Bernd A.

× Berg, Bernd A.

WEKO 88246

Berg, Bernd A.

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Muguruma, Chizuru

× Muguruma, Chizuru

WEKO 88247

Muguruma, Chizuru

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Okamoto, Yuko

× Okamoto, Yuko

WEKO 88248

Okamoto, Yuko

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権利
権利情報 © 2007 American Physical Society
抄録
内容記述 We introduce two simple models with nearest-neighbor interactions on three-dimensional hexagonal lattices. Each model allows one to calculate the residual entropy of ice I (ordinary ice) by means of multicanonical simulations. This gives the correction to the residual entropy derived by Pauling [J. Am. Chem. Soc. 57, 2680 (1935)]. Our estimate is found to be within less than 0.1% of an analytical approximation by Nagle [J. Math. Phys. 7, 1484 (1966)], which is an improvement of Pauling’s result. We pose it as a challenge to experimentalists to improve on the accuracy of a 1936 measurement by Giauque and Stout [J. Am. Chem. Soc. 58, 1144 (1936)] by about one order of magnitude, which would allow one to identify corrections to Pauling’s value unambiguously. It is straightforward to transfer our methods to other crystal systems.
内容記述タイプ Abstract
出版者
出版者 American Physical Society
言語
言語 eng
資源タイプ
資源タイプresource 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 https://doi.org/10.1103/PhysRevB.75.092202
ISSN(print)
収録物識別子タイプ ISSN
収録物識別子 1098-0121
ISSN(Online)
収録物識別子タイプ ISSN
収録物識別子 2469-9969
書誌情報 Physical Review B

巻 75, 号 9, p. 092202, 発行日 2007-03-01
著者版フラグ
値 publisher
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