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Residual entropy of ordinary ice from multicanonical simulations
http://hdl.handle.net/2237/00029134
http://hdl.handle.net/2237/00029134753ff0ae-03ef-4741-83fe-7fb1459209aa
名前 / ファイル | ライセンス | アクション |
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PhysRevB_75_092202 (139.5 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2018-12-21 | |||||
タイトル | ||||||
タイトル | Residual entropy of ordinary ice from multicanonical simulations | |||||
言語 | en | |||||
著者 |
Berg, Bernd A.
× Berg, Bernd A.× Muguruma, Chizuru× Okamoto, Yuko |
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アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
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. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
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 | |||||
出版タイプ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
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 | PISSN | |||||
収録物識別子 | 1098-0121 | |||||
ISSN(Online) | ||||||
収録物識別子タイプ | EISSN | |||||
収録物識別子 | 2469-9969 | |||||
書誌情報 |
en : Physical Review B 巻 75, 号 9, p. 092202, 発行日 2007-03-01 |
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著者版フラグ | ||||||
値 | publisher |