Abstract
The C1/C3 hydrocarbon gas separation characteristics of nanoporous carbon molecular sieves (CMS) are studied using DFT calculations and MD simulations. To efficiently separate the equimolar CH4/C3H8 and CH4/C3H6 gas mixtures, CNT gas transport channels are embed between the polyphenylene membranes which created structural deformation for both CNT and membrane. The adsorption and permeation of gas molecules via CMS and the effect of nanochannel density and electric field on gas selectivity are analyzed. In addition to the direct permeation, gas molecules that adsorbed on the NPG surface also making a significant contribution to the gas permeability comes from a surface mechanism. Results also uncovered that the gas selectivity is enhanced by the electric field along the + x and +y axes, whereas reduced by the electric field along the + z and -z axes. Plainly, this CMS provides a feasible way for the efficient separation of the C1/C3 organic gas mixtures.
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