Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study
N Wang and Y Zhang and KS Al-Barghouti and R Kore and AM Scurto and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8309-8321 (2022).
The physical properties of four ionic liquids (ILs), including 1-n-butyl-3-methylimidazolium tetrafluoroborate (C4C1imBF4), 1-n-butyl-3-methylimidazolium hexa-fluorophosphate (C4C1imPF6), 1-n-butyl-3-methylimidazolium thiocyanate (C4C1im-SCN), and 1-n-hexyl-3-methylimidazolium chloride (C6C1imCl), and their mixtures with hydrofluorocarbon (HFC) gases HFC-32 (CH2F2), HFC-125 (CHF2CF3), and HFC-410A, a 50/50 wt % mixture of HFC-32 and HFC-125, were studied using molecular dynamics (MD) simulation. Experiments were conducted to measure the density, self-diffusivity, and shear viscosity of HFC/C4C1imBF4 system. Extensive analyses were carried out to understand the effect of IL structure on various properties of the HFC/IL mixtures. Density, diffusivity, and viscosity of the pure ILs were calculated and compared with experimental values. The good agreement between computed and experimental results suggests that the applied force fields are reliable. The calculated center of mass (COM) radial distribution functions (RDFs), partial RDFs, spatial distribution functions (SDFs), and coordination numbers (CNs) provide a sense of how the distribution of HFC changes in the liquid mixtures with IL structure. Detailed analysis reveals that selectivity toward HFC-32 and HFC-125 depends on both cation and anion. The molecular insight provided in the current work will help the design of optimal ILs for the separation of azeotropic HFC mixtures.
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