The permeation and separation of H2/CO binary mixtures in nanoporous carbon membranes were investigated using non-equilibrium simulations. The membrane pores were modelled as slit-like pores with entrance and exit. Buffer regions between the control volumes and membrane pores were used to take account of the effect of the entrance and exit of the membrane pores. The effects of pore width, separation temperature, feed-gas pressure, molar fraction of hydrogen and membrane thickness upon the flux and dynamic separation factor were considered. The results indicated that the pore width strongly affected the flux and dynamic separation factor. In addition, molecular sieving dominated the separation of H2/CO mixtures when the pore width was smaller by about 0.64nm. In this case, the dynamic separation factor reached 52.88 at 0.5MPa and 300K. The dynamic separation factor increased with separation temperature and decreased feed-gas pressure, but changed slightly with the molar fraction of H2 in the feed gas. The dynamic separation factor increased with membrane thickness at a pore width of 0.64nm, but decreased at a pore width of 1.01nm; due to differing separation mechanisms.

Non-Equilibrium Molecular Dynamics Simulation on Permeation and Separation of H2/CO in Nanoporous Carbon Membranes. Wu, Z., Liu, Z., Wang, W., Fan, Y., Xu, N.: Separation and Purification Technology, 2008, 64[1], 71-7