Molecular Simulation Study of the Performance of Supported Ionic Liquid Phase Materials for the Separation of Carbon Dioxide from Methane and Hydrogen

Molecular dynamics and Gibbs ensemble Monte Carlo simulations were used to compute the self-diffusion coefficients and solubilities of CO2, CH4, and H2 in model membranes consisting of slit pores with diameters of 2 and 5 nm. Solubility selectivities, diffusion selectivities, and permselectivities of CO2 for binary gas mixtures of CO2/CH4 and CO2/H2 were also computed. The calculations were repeated for the same pores filled with the ionic liquid (IL) 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C4mim]+[Tf2N]−) and for bulk IL. The bulk IL system was used as a model for a supported ionic liquid membrane separator having large pores, while the confined IL systems were used to assess whether extreme nanoconfinement of ILs has an effect on permselectivity. Permselectivities were about a factor of 10 higher in all the IL systems compared to the empty nanopores. Nanoconfinement tends to increase the solubility and decrease the diffusivity of all gases relative to the bulk IL. The bulk IL h...

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