Adsorption and diffusion of mixed hydrocarbon components in silicalite were studied using molecular dynamics simulation methods. The effect of molecular loadings and temperature upon the diffusional behavior of both pure and mixed alkane components was investigated. For binary mixtures with components of similar size, molecular diffusion behavior in the channels was reversed as loading increased. This behavior was noticeably absent for components of different sizes in the mixture. Methane molecules in a methane/propane mixture had the highest diffusion coefficients across the entire loading range. Binary mixtures containing ethane molecules proved more difficult to separate when compared to other binary components. In a ternary mixture, ethane molecules diffused much faster at 400K in the channel, with a tendency to separate out quickly from other components.

Molecular Dynamics Simulations of the Adsorption and Diffusion Behavior of Pure and Mixed Alkanes in Silicalite. I.Hussain, J.O.Titiloye: Microporous and Mesoporous Materials, 2005, 85[1-2], 143-56