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Direct calculation of mutual diffusion coefficients of binary system using non-equilibrium molecular dynamics simulation
https://doi.org/10.24517/00010871
https://doi.org/10.24517/000108713e3be057-a145-4154-bba3-73cf8833263d
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
SC-PR-HIGASHI-H-83.pdf (553.9 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-10-03 | |||||
| タイトル | ||||||
| タイトル | Direct calculation of mutual diffusion coefficients of binary system using non-equilibrium molecular dynamics simulation | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 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 | |||||
| ID登録 | ||||||
| ID登録 | 10.24517/00010871 | |||||
| ID登録タイプ | JaLC | |||||
| 著者 |
Higashi, Hidenori
× Higashi, Hidenori× Tamura, Kazuhiro× Seto, Takafumi× Otani, Yoshio |
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| 著者別表示 |
東, 秀憲
× 東, 秀憲× 田村, 和弘× 瀬戸, 章文× 大谷, 吉生 |
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| 書誌情報 |
Fluid Phase Equilibria 巻 402, p. 83-88, 発行日 2015-09-05 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0378-3812 | |||||
| NCID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AA00648043 | |||||
| 出版者 | ||||||
| 出版者 | Elsevier | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Molecular dynamics (MD) simulation is widely used to calculate transport properties of fluids. In this study, non-equilibrium molecular dynamics (NEMD) simulation was applied to calculate mutual diffusion coefficients from the molecular flux at a given concentration gradient. First, the applicability of spherical molecular model was investigated by calculating self- and tracer diffusion coefficients of methane and n-decane mixture by a equilibrium MD simulation. The simulated self- and tracer diffusion coefficients of both components were in good agreement with literature data except in the case that methane molar fraction was nearly equal to zero. Further, the NEMD simulation was adopted to calculate mutual diffusion coefficients of binary system of methane and n-decane. This binary system exhibits anomalous concentration dependence of mutual diffusion coefficients in the vicinity of critical molar fraction according to the previously reported experimental data. The NEMD simulation well reproduced such concentration dependence of mutual diffusion coefficients. The simulation also gave a fairly good agreement with the calculated results by the Darken equation using tracer diffusion coefficients with a thermodynamic factor. © 2015 Elsevier B.V. | |||||
| 内容記述 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | Embargo Period 12 months | |||||
| 権利 | ||||||
| 権利情報 | Copyright © Elsevier (CC-BY NC ND) | |||||
| 著者版フラグ | ||||||
| 出版タイプ | AM | |||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
| 関連URI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1016/j.fluid.2015.05.029 | |||||
| 関連URI | ||||||
| 関連タイプ | isIdenticalTo | |||||
| 識別子タイプ | URI | |||||
| 関連識別子 | http://www.elsevier.com/locate/issn/03783812 | |||||
