@article{oai:kanazawa-u.repo.nii.ac.jp:00007642,
 author = {Higashi, Hidenori and Iwai, Yoshio and Arai, Yasuhiko},
 issue = {1-2},
 journal = {Fluid Phase Equilibria},
 month = {Aug},
 note = {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},
 pages = {51--55},
 title = {Comparison of molecular models used in molecular dynamics simulation for tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide},
 volume = {234},
 year = {2005}
}