Étude phénoménologique de la co-diffusion dans les zéolithes avec une approche par modèle de réseau de pores
Auteur / Autrice : | Nicolas Laloue |
Direction : | Hervé Jobic |
Type : | Thèse de doctorat |
Discipline(s) : | Génie des procédés |
Date : | Soutenance en 2007 |
Etablissement(s) : | Lyon 1 |
Mots clés
Mots clés contrôlés
Résumé
The diffusion of n-hexane (nC6) isomers in the silicalite-1, as single component or in binary mixtures, is studied by Kinetic Monte Carlo simulations to get a better insight of correlation effects between molecules. Original models, based on anisotropic transition rates to account for the molecule distribution within the zeolite, consider guest-guest interactions and different saturation capacities. Simulated loading dependences of single component self- and corrected diffusivities of nC6 and nC7 are in good agreement with Quasi-Elastic Neutron Scattering data. Results on binary diffusion of nC6/2,2-dimethylbutane (22DMB) mixtures show the impact of nC6-22DMB interactions on both self- and corrected diffusivities of the two species, while molecule-size effects prevail near 22DMB saturation capacity. Acceleration/deceleration effects are confirmed