caa a22 4500 463170555 CHVBK 20180406164812.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10450-007-9067-8 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9067-8 Kinetic Monte Carlo study of binary diffusion in silicalite [Elektronische Daten] [N. Laloué, C. Laroche, H. Jobic, A. Méthivier] We report a Kinetic Monte Carlo (KMC) study of the diffusion of linear n-hexane (nC6) and 2,2-dimethylbutane (22DMB) mixture in zeolite silicalite. We first investigated the loading dependences of single component self- and corrected diffusivities of nC6 at 300K. Anisotropic transition rates are implemented to account for the distribution of the molecules within the zeolite framework. Repulsive guest-guest interactions are modeled using the parameter introduced by Reed and Ehrlich (Surf. Sci. 102:588-601, 1981). The results are in good agreement with recent experimental Quasi Elastic Neutron Scattering data of Jobic et al. (J. Phys. Chem. B 110:2195-2201, 2006), although the influence of the adsorption isotherm inflection is not reproduced. The binary diffusion study of nC6/22DMB mixtures was performed by implementing the nC6 transition rates used for the single component study while 22DMB molecules propagate via intersection-intersection hops. This KMC model allows for different saturation capacities and accounts for interactions between molecules by introducing f ij parameters. Results show the large impact of guest-guest interactions between nC6 and 22DMB on both self- and corrected diffusivities of the two components. Molecule-size effects are found to be predominant near 22DMB saturation capacity. Acceleration/deceleration effects already described in the literature are confirmed. Springer Science+Business Media, LLC, 2007 Molecular modeling nationallicence Separation nationallicence Zeolite nationallicence Kinetics nationallicence Diffusion coefficient nationallicence Laloué N. IFP-Lyon, BP 3, 69360, Solaize, France aut Laroche C. IFP-Lyon, BP 3, 69360, Solaize, France aut Jobic H. IRCELYON, Institut de Recherches sur la Catalyse et l'Environnement de LYON, CNRS, Université de Lyon, UMR5256, 2 Avenue A. Einstein, 69626, Villeurbanne, France aut Méthivier A. IFP-Lyon, BP 3, 69360, Solaize, France aut Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 491-500 0929-5607 13:5-6<491 2007 13 10450 https://doi.org/10.1007/s10450-007-9067-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9067-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Laloué N. IFP-Lyon, BP 3, 69360, Solaize, France aut NATIONALLICENCE 700 1- Laroche C. IFP-Lyon, BP 3, 69360, Solaize, France aut NATIONALLICENCE 700 1- Jobic H. IRCELYON, Institut de Recherches sur la Catalyse et l'Environnement de LYON, CNRS, Université de Lyon, UMR5256, 2 Avenue A. Einstein, 69626, Villeurbanne, France aut NATIONALLICENCE 700 1- Méthivier A. IFP-Lyon, BP 3, 69360, Solaize, France aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 491-500 0929-5607 13:5-6<491 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer