Abstract
A direct comparison of experimental measurements (coherent quasielastic neutron scattering) and simulation (molecular dynamics) is carried out for the first time to investigate the concentration dependence of transport diffusivity of nitrogen and carbon dioxide in silicalite-1. Theoretical elaboration of the simulation results on the basis of the quasichemical mean field approximation and a model of surface diffusion due to D. A. Reed and G. Ehrlich (Surf. Sci. 1981, 102, 588) leads to the conclusion that the corrected (Darken) diffusivity D0 can exhibit significant dependence on the loading θ of the sorbed phase, varying with the strength of interactions between the sorbate molecules. As a consequence of sorbate−sorbate interactions being considerably more attractive in CO2/silicalite-1 than in N2/silicalite-1, D0(θ) is a decreasing function in CO2/silicalite-1 but displays a weak maximum in N2/silicalite-1.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
