Comparison of molecular models used in molecular dynamics simulation for tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide

Comparison of molecular models used in molecular dynamics simulation for tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide

フォーマット:

論文

責任表示:

Higashi, Hidenori ; Iwai, Yoshio ; Arai, Yasuhiko

言語:

英語

出版情報:

Elsevier, 2005-08-08

著者名:

掲載情報:

Fluid Phase Equilibria

ISSN:

0378-3812

巻:

234

開始ページ:

51

終了ページ:

55

バージョン:

author

概要:

金沢大学大学院自然科学研究科生産プロセス<br />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 treat … ed 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. 続きを見る

URL:

http://hdl.handle.net/2297/6634

タイトル・著者・出版者が同じ資料

詳細

主題:	Diffusion coefficient; Molecular model; Molecular simulation; Supercritical carbon dioxide
受理日:	2005-08-08

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6 論文 Calculation of diffusion coefficients for carbon dioxide + solute system near the critical conditions by non-equilibrium molecular dynamics simulation Higashi, Hidenori, Oda, Tsuyoshi, Iwai, Yoshio, Arai, Yasuhiko Elsevier	12 論文 Measurement and correlation of solubilities for trifluoromethylbenzoic acid isomers in supercritical carbon dioxide Higashi, Hidenori, Iwai, Yoshio, Miyazaki, Kaoru, Ogino, Yoshiyuki, Oki, Miyuki, Arai, Yasuhiko Elsevier