| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2018-06-18 |
| タイトル |
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タイトル |
Intra- and Inter-molecular Potential Parameters for Molecular Dynamics Simulation of Benzene and Cyclohexane Mixture |
|
言語 |
en |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| ID登録 |
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ID登録 |
10.24517/00010867 |
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ID登録タイプ |
JaLC |
| 著者 |
Higashi, Hidenori
Miyake, Yasufumi
Tamura, Kazuhiro
Seto, Takafumi
Otani, Yoshio
|
| 著者別表示 |
東, 秀憲
田村, 和弘
瀬戸, 章文
大谷, 吉生
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| 書誌情報 |
Journal of Chemical Engineering of Japan
巻 47,
号 12,
p. 849-954,
発行日 2014-12-20
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| ISSN |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
0021-9592 |
| NCID |
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収録物識別子タイプ |
NCID |
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収録物識別子 |
AA00709658 |
| 出版者 |
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出版者 |
Society of Chemical Engineers, Japan = 化学工学会 |
| 抄録 |
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内容記述タイプ |
Abstract |
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内容記述 |
Intra- and inter-molecular potential parameters have been newly derived to calculate the density and the self-diffusion coeffcients of benzene, cyclohexane and their mixtures by molecular dynamics (MD) simulation using a six-center Lennard– Jones model. First, the validity of new parameters was examined in comparison with the reference experimental densities of pure components. Then, these parameters were adopted to the simulation of a benzene and cyclohexane mixture. Since simple combining rules (Lorentz–Berthelot) underestimated the density of the mixture, a concentration– dependent interaction parameter was newly introduced to predict the density of the mixture. The agreement between the experimental data and the simulated self-diffusion coeffcients of benzene and cyclohexane in their mixture were improved by introducing the concentration–dependent interaction parameter. © 2014 The Society of Chemical Engineers, Japan. |
| 内容記述 |
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内容記述タイプ |
Other |
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内容記述 |
出版社照会後に全文公開 |
| 権利 |
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|
権利情報 |
Copyright © 2014 The Society of Chemical Engineers, Japan 化学工学会 |
| 著者版フラグ |
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出版タイプ |
AM |
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出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
| 関連URI |
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関連タイプ |
isVersionOf |
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識別子タイプ |
DOI |
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関連識別子 |
https://doi.org/10.1252/jcej.14we127 |
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関連タイプ |
isIdenticalTo |
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識別子タイプ |
URI |
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関連識別子 |
http://www.scej.org/ |
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関連タイプ |
isIdenticalTo |
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識別子タイプ |
URI |
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関連識別子 |
https://www.jstage.jst.go.jp/browse/jcej |
SC-PR-HIGASHI-H-849.pdf (338.1 kB)
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