Abstract
Separation of carbon dioxide and methane in cylindrical geometries materials (including MCM-41 and single-walled carbon nanotube (SWNT)) is investigated systematically using grand canonical Monte Carlo (GCMC) simulations. The selectivities of carbon dioxide with respect to methane (CO 2/CH 4) in MCM-41 and SWNT at different temperatures and mole fractions are obtained. Simulation results indicate that the selectivity of MCM-41 for CO 2/CH 4 is insensitive to the bulk mole fraction, while that of the SWNT varies significantly with the bulk mole fraction, although both the MCM-41 and SWNT are described using the cylindrical pore model. By exploring the effects of temperature, pore size and pressure on the selectivity of CO 2/CH 4, it is found that, to separate CO 2 and CH 4 efficiently, high pressure, low temperature and small pore size are preferred. In particular, the selectivity of CO 2/CH 4 in the SWNT can reach 11 at low temperature T = 233 K, high pressure of p = 20 bar and small pore size of 1.52 nm. Compared to the slit-like pores, the cylindrical pores are more efficient for separation of CO 2/CH 4 at the same temperature and pore size. It is expected that this work can provide useful information for practical application to the separation of CO 2/CH 4, especially for the determination of operating conditions and geometrical features of porous adsorptive materials.
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