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Can the visual molecular configuration in computer simulations locate solid–fluid phase boundaries－The case of C60
https://iwate-u.repo.nii.ac.jp/records/10088
https://iwate-u.repo.nii.ac.jp/records/100889bfdf87d-791b-4024-8596-22256c859d3a
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
jcp-v113i10p4315-4319.pdf (372.6 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||
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| 公開日 | 2011-09-28 | |||||||||
| タイトル | ||||||||||
| タイトル | Can the visual molecular configuration in computer simulations locate solid–fluid phase boundaries－The case of C60 | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | fullerenes | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | digital simulation | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | surface energy | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | Monte Carlo methods | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | phase diagrams | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | interface phenomena | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | molecular configurations | |||||||||
| 資源タイプ | ||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||
| 資源タイプ | journal article | |||||||||
| 著者 |
Hasegawa, Masayuki
× Hasegawa, Masayuki
× Ohno, Kaoru
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| 著者(機関) | ||||||||||
| 値 | Department of Materials Science and Technology, Faculty of Engineering, Iwate University | |||||||||
| 著者(機関) | ||||||||||
| 値 | Institute for Materials Research, Tohoku University | |||||||||
| 登録日 | ||||||||||
| 日付 | 2011-09-28 | |||||||||
| 書誌情報 |
Journal of Chemical Physics 巻 113, 号 10, p. 4315-4319, 発行日 2000-01-01 |
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| ISSN | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 0021-9606 | |||||||||
| Abstract | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | The Monte Carlo method is used to explicitly show that solid–fluid phase boundaries determined by the visual appearance and disappearance of a solidlike structure is quite different from that expected in the bulk system and predicted by a full free-energy analysis. This feature of the computer simulations is almost self-evident and may be understood by the argument that the phase coexistence in the finite system is inevitably suppressed by the non-negligible interfacial energy compared with that in the infinite (bulk) system. One of the discrepancies among the recent simulation studies for the high-temperature phase behavior of a model C60 is found to be the consequence of overlooking the above feature of computer simulations. | |||||||||
| 出版者 | ||||||||||
| 出版者 | American Institute of Physics | |||||||||
| 権利 | ||||||||||
| 権利情報 | Copyright 2000 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. | |||||||||
| DOI | ||||||||||
| 関連タイプ | isIdenticalTo | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | 10.1063/1.1288389 | |||||||||
| 著者版フラグ | ||||||||||
| 出版タイプ | VoR | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||
