Molecular diffusion processes in crystalline microporous materials

Atomistic Molecular Dynamics are used to simulate diffusion of hydrocarbons inside the microporous structure of siliceous zeolite CIT-1, with chemical composition SiO2. CIT-1 is a crystalline microporous material containing channels formed by rings containing 12 and 10 Si atoms (Figure 1). The dimensions of these two channel systems are sufficient to cause substantial differences in the diffusion of para-xylene and ortho-xylene. Diffusion coefficients as a function of loading of each isomer, and activation energies have been calculated from the simulations. The effect of the isomer size in the diffusion path is also analysed.