| Revista: | Brazilian journal of chemical engineering |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000308640 |
| ISSN: | 0104-6632 |
| Autores: | Coelho, L.A.F1 Oliveira, J.V Tavares, F.W2 |
| Instituciones: | 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 |
| Año: | 1999 |
| Periodo: | Sep |
| Volumen: | 16 |
| Número: | 3 |
| Paginación: | 319-329 |
| País: | Brasil |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Experimental |
| Resumen en inglés | 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 |
| Disciplinas: | Química |
| Palabras clave: | 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 |
| Texto completo: | Texto completo (Ver HTML) |
