Experimental and theoretical study of 2-hydroxyethylammonium formate ionic liquid + alcohol mixtures

Abstract In this work, thermophysical properties for five binary mixtures of 2-hydroxy ethyl ammonium formate (2HEAF) + 1-propanol, +2-propanol, +1, 2-propanediol, +2-methyl-1-propanol, and +2-methyl-2-propanol have been measured over the 298.15 to 323.15 K temperature range at atmospheric pressure. The experimental data were used to calculate derived excess and mixing properties, which were discussed in terms of the nature and strength of intermolecular interactions in these mixtures and its evolution with mixture composition and their relationship with the inferred large non-ideality of these mixed solvents. Likewise, molecular dynamics simulations in the full composition range allowed a microscopic level characterization of mixed fluids' structuring, hydrogen bonding as a function of mixtures components and composition and its relationship with macroscopic thermophysical properties.