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Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid-vapor interface
http://hdl.handle.net/10228/5425
http://hdl.handle.net/10228/5425ba9a55de-fc78-4a42-8210-e73bf000c471
| 名前 / ファイル | ライセンス | アクション |
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1.4923261.pdf (4.8 MB)
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| アイテムタイプ | 学術雑誌論文 = Journal Article(1) | |||||||||||||
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| 公開日 | 2015-07-09 | |||||||||||||
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| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||||
| 資源タイプ | journal article | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid-vapor interface | |||||||||||||
| 言語 | en | |||||||||||||
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| 言語 | eng | |||||||||||||
| 著者 |
長山, 暁子
× 長山, 暁子
WEKO
15351
× Takematsu, Masaki× Mizuguchi, Hirotaka× 鶴田, 隆治 |
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| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | The structure and thermodynamic properties of the liquid–vapor interface are of fundamental interest for numerous technological implications. For simple molecules, e.g., argon and water, the molecular condensation/evaporation behavior depends strongly on their translational motion and the system temperature. Existing molecular dynamics (MD) results are consistent with the theoretical predictions based on the assumption that the liquid and vapor states in the vicinity of the liquid–vapor interface are isotropic. Additionally, similar molecular condensation/evaporation characteristics have been found for long-chain molecules, e.g., dodecane. It is unclear, however, whether the isotropic assumption is valid and whether the molecular orientation or the chain length of the molecules affects the condensation/evaporation behavior at the liquid–vapor interface. In this study, MD simulations were performedto study the molecular condensation/evaporation behavior of the straight-chain alkanes, i.e., butane,octane, and dodecane, at the liquid–vapor interface, and the effects of the molecular orientationand chain length were investigated in equilibrium systems. The results showed that the condensation/evaporation behavior of chain molecules primarily depends on the molecular translational energyand the surface temperature and is independent of the molecular chain length. Furthermore, the orientation at the liquid–vapor interface was disordered when the surface temperature was sufficientlyhigher than the triple point and had no significant effect on the molecular condensation/evaporation behavior. The validity of the isotropic assumption was confirmed, and we conclude that the condensation/evaporation coefficients can be predicted by the liquid-to-vapor translational length ratio, even for chain molecules. | |||||||||||||
| 言語 | en | |||||||||||||
| 書誌情報 |
en : Journal of Chemical Physics 巻 143, 号 1, p. 014706-1-014706-9, 発行日 2015-07-07 |
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| 出版社 | ||||||||||||||
| 出版者 | American Institute of Physics | |||||||||||||
| 言語 | en | |||||||||||||
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| 関連タイプ | isIdenticalTo | |||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | https://doi.org/10.1063/1.4923261 | |||||||||||||
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| 収録物識別子タイプ | NCID | |||||||||||||
| 収録物識別子 | AA00694991 | |||||||||||||
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| 収録物識別子タイプ | EISSN | |||||||||||||
| 収録物識別子 | 1089-7690 | |||||||||||||
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| 収録物識別子タイプ | PISSN | |||||||||||||
| 収録物識別子 | 0021-9606 | |||||||||||||
| 著作権関連情報 | ||||||||||||||
| 権利情報 | Copyrights 2015 AIP Publishing LLC | |||||||||||||
| 出版タイプ | ||||||||||||||
| 出版タイプ | VoR | |||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||
| 査読の有無 | ||||||||||||||
| 値 | yes | |||||||||||||
| 研究者情報 | ||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/28_ja.html | |||||||||||||
| 連携ID | ||||||||||||||
| 値 | 5145 | |||||||||||||
