CO2 capture using ionic liquids is among the most promising alternatives for flue gases treatment, in particular, piperazine-based fluids have attracted great attention both in industry and academia. The reported results obtained in this work using molecular dynamics simulations allow to analyze the behaviour of CO2 and a model flue gas at the interface of N-alkylpiperazinium-based ionic liquids. Density profiles across the boundary show changes in the orientation and ordering of involved ions at the interface, and thus, leading to changes in surface tension. Likewise, CO2 / ionic liquids systems show strong accumulation of CO2 molecules at the interface in short times, whereas crossing the interface and diffusing to the bulk ionic liquids is a slower process. For flue gas / ionic liquids systems CO2 molecules also accumulate at the interface, water molecules also tend to form a layer out of the interface, whereas the effect of the remaining flue gas components is not remarkable. The behaviour of the studied systems show the prevailing role of interfacial behaviour on the dynamic of CO2 absorption processes for the studied ionic liquids.

On the properties of CO<sub>2 </sub>and flue gas at the piperazinium-based ionic liquids interface

246th National Meeting (2013)

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On the properties of CO2 and flue gas at the piperazinium-based ionic liquids interface

On the properties of CO₂and flue gas at the piperazinium-based ionic liquids interface