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Monte Carlo simulation study of the high-temperature phase diagram of model C60 molecules
https://iwate-u.repo.nii.ac.jp/records/10087
https://iwate-u.repo.nii.ac.jp/records/1008762b92ec2-87b5-450d-9402-f11da21b792d
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
jcp-v111i13p5955-5963.pdf (707.4 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 | Monte Carlo simulation study of the high-temperature phase diagram of model C60 molecules | |||||
| 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 | equations of state | |||||
| 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 | integration | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | free energy | |||||
| 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 | 2Institute for Materials Research, Tohoku University | |||||
| 登録日 | ||||||
| 日付 | 2011-09-28 | |||||
| 書誌情報 |
Journal of Chemical Physics 巻 111, 号 13, p. 5955-5963, 発行日 1999-01-01 |
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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 constant-NVT Monte Carlo simulation is performed for model C60 molecules interacting via the Girifalco potential and a full free-energy analysis is made to predict the high-temperature phase diagram. The repulsive part of the C60 potential is very steep and the attractive part is relatively short-ranged. For such a system accurate computations of the virial pressure are difficult in simulations and it is argued that the discrepancies among the previous results for the phase diagram of C60 can partly be attributed to the uncertainties of the virial pressure involved in simulations. To avoid this difficulty we take the energy route to calculate equation of state (EOS), in which the absolute (Helmholtz) free energy is obtained by performing isochoric integration of the excess internal energy. A difficulty of the energy route in the high-temperature limit is resolved by the aid of an analytic method. The exact second and third virial coefficients are also used in the analysis of the fluid EOS. The pressure route is taken to calculate the EOS of the solid phase, in which the virial pressure is numerically more stable than in the fluid phase. The resulting high-temperature phase diagram of C60 is quite systematic and free from uncertainties, and the liquid–vapor critical point is found at Tc = 1980 K and ρc = 0.44 nm−3, whereas the triple point at Tt = 1880 and ρt = 0.74 nm−3, confirming the existence of a stable liquid phase over the range of ∼100 K. | |||||
| 出版者 | ||||||
| 出版者 | American Institute of Physics | |||||
| 権利 | ||||||
| 権利情報 | Copyright 1999 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 | 10.1063/1.479891 | |||||
| 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 | |||||
