Abstract: The adsorption and diffusion behaviors of octane and 1-octene molecules on CeY zeolite were simulated by the Grand Canonical Monte Carlo method and molecular dynamics method. To investigate the discipline of the adsorption isotherms of octane and octene on CeY, The Langmuir-Freundlich fitting curve, distribution curve of energy, contour maps of density and isosteric heat of adsorption at 303K and 423K were used. The results showed that the adsorption confirms to Langmuir-Freundlich model for octane. The interaction between octane or 1-octene and Na+ in the hierarchical pores of CeY zeolite is stronger, and the strength with Ce(OH)2+is the next and becomes weaker as the adsorption pressure raises. Octane is much easy to adsorb on CeY and has a stronger interaction with it, getting a larger saturation adsorbance than octene, the energy change of octane adsorption is more significant with the change of temperature. The adsorption heat of octane is higher than octene in the beginning of adsorption and turns lower than octene in the end stage, because the π-π interaction between octene becomes more obviously than octane with the increase of adsorbance and temperature.

Key words: GCMC, MD, n-octane, 1-octene, CeY zeolite, π-&pi, interaction.