Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9625959 | Fluid Phase Equilibria | 2005 | 5 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Hidenori Higashi, Yoshio Iwai, Yasuhiko Arai,