Porous 3D graphene (3DGr) is an unconventional support material for supported ionic liquid membranes (SILMs) with superior mechanical properties, as confirmed by recent molecular dynamics (MD) simulations In this work, we used MD/Grand Canonical Monte Carlo (MD/GCMC) simulations to investigate the CO2/CH4 separation performance of both pristine 3DGr and 3DGr-supported IL ([EMIM][TF2N]) membranes as a function of pressure, with bulk ionic liquid (IL) selected as benchmark. We calculated the ratios of Henry’s law constants in single-gas simulations and CO2/CH4 membrane selectivities in gas pair (1:1 molar ratio) simulations as a function of pressure. Once our computational data was validated with experiments, we found that the gas separation performance of 3DGr-supported IL (3DGr-IL) membranes to be very promising. For example, we observed a slightly higher selectivity for the 3DGr-IL membrane than for the benchmark membrane (selectivity of 10-15 in the pressure range of 0.25-10 bar). In short, our results indicate that the gas separation performance of 3DGr-supported IL membrane matches or exceeds that of the benchmark membrane, i.e., bulk IL. Given the excellent mechanical properties of 3DGr, we, therefore, propose the use of this unconventional material as a promising mechanically robust support for IL membranes with excellent CO2/CH4 separation performance.

Computational investigation of CO2/CH4 separation in novel mechanically robust 3D graphene-supported ionic liquid membranes

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.