Molecular dynamics (MD) simulations were performed to study systems of CO2, methane and deep eutectic solvents (DESs) or ionic liquid (ILs) in the bulk and inside slit-like nanopores. The DES and IL considered in our study were ethaline (choline chloride and ethylene glycol with a 1:2 molar ratio) and [bmim+][NTf2-], which partially fill the slit graphite or rutile nanopores. Consideration of these model systems was motivated by the development of supported IL membranes and supported IL phase materials, in which micron-thick membranes or nanoporous materials containing small amounts of ILs are used for gas separations. Furthermore, DESs share many of the physical and chemical properties of ILs and have been used in the past in CO2 separations. Our results show that the amounts of CO2 retained in our systems depend on variables such as the CO2 solubility in the IL or DES, the affinity of CO2 with the gas-IL/DES interface, the interactions of CO2 with the pore walls, and the amount of IL/DES inside the nanopores. Detailed comparisons of the properties of all systems will be presented and discussed.

Comparison of the performance of confined deep eutectic solvents and ionic liquids for the separation of carbon dioxide from methane using molecular dynamics approach

256th National Meeting (2018)

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