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 and adsorbed preferentially in 10-member rings channel systems with high interaction energy. The diffusion characteristics of 1-butene in two independent channel systems was investigated by using molecular dynamic simulation. The results were obtained by analysis of the trajectories of diffusion, and of the diffusion coefficients, which revealed marked 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 differing sizes and structures of 10-member and 12-member rings in MCM-22.

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