Understanding the Molecular Features Controlling the Solubility Differences of R-134a, R-1234ze(E), and R-1234yf in 1-Alkyl-3-methylimidazolium Tricyanomethanide Ionic Liquids

This work reports a study of the absorption fluorinated refrigerant gases in ionic liquids (ILs) from combined experimental and computational approach to gain insights into solvation these greenhouse gases. The results allow selection solvents for gas recovery, based on molecular characteristics, improve recyclability high-value-added compounds. solubility R-134a, R-1234yf, R-1234ze(E) was measured experimentally 1-alkyl-3-methylimidazolium tricyanomethanide ILs at 283.15–323.15 K up 5 bar investigate influence alkyl side chain length cations ILs. Molecular dynamics used environments around molecules terms radial distribution functions, coordination numbers, spatial functions. Simulations were carried out with recent CL&Pol polarizable force field ILs, which includes polarization effects explicitly. validated against through free-energy perturbation calculations. main influencing refrigerants result interactions anions cation head group chain, setting basis rational design processes recover recycle circular economy model.