The adsorption and diffusion of 1-butene in MCM-22 zeolite were investigated using grand canonical Monte Carlo simulation and molecular dynamics. The interaction energy, the trajectories and the diffusion coefficients in different channels were obtained. The calculated results showed that two interaction energy regions existed in MCM-22 zeolite, and 1-butene molecules were preferentially adsorbed in 10-MR (member rings) channel systems. The diffusion and the movement of 1-butene occurred mainly in the middle of 12-MR super-cages, and the diffusion of 1-butene in the 10-MR channel was slower than that in the 12-MR systems.

Adsorption and Diffusion of 1-Butene in MCM-22 Zeolite: Monte Carlo and Molecular Dynamics Simulation Study. G.H.Zhang, X.Zhang, Y.J.Zhu, Q.J.Pan, H.G.Fu: Acta Chimica Sinica, 2008, 66[20], 2199-202