Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide

Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide

フォーマット:

論文

責任表示:

Iwai, Yoshio ; Higashi, Hidenori ; Uchida, Hirohisa ; Arai, Yasuhiko

言語:

英語

出版情報:

Elsevier, 1997-01-01

著者名:

掲載情報:

Fluid Phase Equilibria

ISSN:

0378-3812

巻:

127

開始ページ:

251

終了ページ:

261

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 has been applied to calculate the diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide in the pressure range from 8 to 40 MPa under i … nfinite dilution conditions. The Lennard-Jones (12-6) potential function was used as the intermolecular potential. The calculation results showed good agreement with the experimental values, by using the intermolecular interaction parameters between unlike molecules which were determined by Monte Carlo simulation to give good representation for the solubilities of naphthalene and 2-naphthol in supercritical carbon dioxide. 続きを見る

URL:

http://hdl.handle.net/2297/6640

タイトル・著者・出版者が同じ資料

詳細

主題:	2-Naphthol; Computer simulation; Diffusion coefficient; Lennard-Jones; Molecular dynamics / Naphthalene / Supercritical carbon dioxide
受理日:	1997-01-01

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1 論文 Comparison of molecular models used in molecular dynamics simulation for tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in … Higashi, Hidenori, Iwai, Yoshio, Arai, Yasuhiko Elsevier	7 論文 Diffusion coefficients of cetyl alcohol in supercritical carbon dioxide Higashi, Hidenori, Iwai, Yoshio, Oda, Tsuyoshi, Murai, Kengo, Arai, Yasuhiko 化学工学会
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