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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 40294889 Higashi, Hidenori Iwai, Yoshio Arai, Yasuhiko 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. 金沢大学大学院自然科学研究科生産プロセス Elsevier 2005-08-08 2017-10-03 eng journal article AM http://hdl.handle.net/2297/6634 https://kanazawa-u.repo.nii.ac.jp/records/7642 https://doi.org/10.1016/j.fluid.2005.05.013 http://www.elsevier.com/locate/issn/03783812 0378-3812 Fluid Phase Equilibria 234 1-2 51 55 https://kanazawa-u.repo.nii.ac.jp/record/7642/files/TE-PR-HIGASHI-H-51.pdf application/pdf 64.6 kB 2017-10-03