The adsorption and diffusion of 1-butene in purely siliceous MCM-22 zeolite were studied using grand canonical Monte Carlo and molecular dynamics simulations. The mass clouds showed that 1-butene could be adsorbed freely in MCM-22 zeolite, and adsorbed preferentially in 10-MR (member rings) channel system with high interaction energy. The diffusion characteristics of 1-butene in two independent channel systems were investigated by using molecular dynamics simulations. The results were obtained by analysis the trajectories of diffusion and the diffusion coefficients, which revealed high diffusion of 1-butene in both channel systems; especially in the super-cage system. The adsorption and diffusion of the hydrocarbon molecules were affected by the different sizes and structures of 10-MR and 12-MR in MCM-22 zeolite. Moreover, the positions where the molecules were expected to react were revealed.

Computer Simulations of the Adsorption and Diffusion Processes of 1-Butene in MCM-22 Zeolite. G.Zhang, Q.C.Zheng, H.Zhang, T.Liu, Y.J.Zhu, H.G.Fu: Applied Surface Science, 2009, 255[16], 7197-202