| Journal: | Brazilian journal of chemical engineering |
| Database: | PERIÓDICA |
| System number: | 000308640 |
| ISSN: | 0104-6632 |
| Authors: | Coelho, L.A.F1 Oliveira, J.V Tavares, F.W2 |
| Institutions: | 1Universidade Federal do Rio de Janeiro, Instituto Alberto Luiz Coimbra de Pos-Graduacao e Pesquisa de Engenharia, Rio de Janeiro. Brasil 2Universidade Federal do Rio de Janeiro, Escola de Quimica, Rio de Janeiro. Brasil |
| Year: | 1999 |
| Season: | Sep |
| Volumen: | 16 |
| Number: | 3 |
| Pages: | 319-329 |
| Country: | Brasil |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Experimental |
| English abstract | A procedure to correlate self-diffusion coefficients in dense fluids by using the perturbation theory (WCA) coupled with the smooth-hard-sphere theory is presented and tested against molecular simulations and experimental data. This simple algebraic expression correlates well the self-diffusion coefficients of carbon dioxide, ethane, propane, ethylene, and sulfur hexafluoride. We have also performed canonical ensemble molecular dynamics simulations by using the Hoover-Nosé thermostat and the mean-square displacement formula to compute self-diffusion coefficients for the reference WCA intermolecular potential. The good agreement obtained from both methods, when compared with experimental data, suggests that the smooth-effective-sphere theory is a useful procedure to correlate diffusivity of pure substances |
| Disciplines: | Química |
| Keyword: | Fisicoquímica y química teórica, Teoría de la esfera lisa, Coeficiente de autodifusión, Dinámica molecular |
| Keyword: | Chemistry, Physical and theoretical chemistry, Smooth-sphere theory, Self-diffusion coefficient, Molecular dynamics |
| Full text: | Texto completo (Ver HTML) |
