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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 |
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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) | ||||||
Department of Materials Science and Technology, Faculty of Engineering, Iwate University | ||||||
著者(機関) | ||||||
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 |