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Comparison of molecular models used in molecular dynamics simulation for tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide
http://hdl.handle.net/2297/6634
http://hdl.handle.net/2297/6634e97add5a-9699-4220-847a-e7c6c91b71f9
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
TE-PR-HIGASHI-H-51.pdf (64.6 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2017-10-03 | |||||
| タイトル | ||||||
| タイトル | Comparison of molecular models used in molecular dynamics simulation for tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide | |||||
| 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 | |||||
| 著者 |
Higashi, Hidenori
× Higashi, Hidenori× Iwai, Yoshio× Arai, Yasuhiko |
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| 提供者所属 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 金沢大学大学院自然科学研究科生産プロセス | |||||
| 書誌情報 |
Fluid Phase Equilibria 巻 234, 号 1-2, p. 51-55, 発行日 2005-08-08 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0378-3812 | |||||
| DOI | ||||||
| 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.2005.05.013 | |||||
| 出版者 | ||||||
| 出版者 | Elsevier | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | NVT ensemble molecular dynamics simulation was performed to calculate the tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide. Carbon dioxide was treated as a Lennard-Jones molecule (single site model) and solutes were treated as a rigid model of multi sites (united atom model) and a flexible model of all atoms (all atom model). The calculated results are compared with the experimental data and the calculated results by a single site model. The united atom model gives the best results to the experimental data among the three models. The calculated tracer diffusion coefficients by the all atom model show fairly good results without adjustable interaction parameters. © 2005 Elsevier B.V. All rights reserved. | |||||
| 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 | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | http://www.elsevier.com/locate/issn/03783812 | |||||
