Intermolecular forces in pyrrolidones + 1,2-alkanediol liquid mixtures

Abstract

The properties of binary liquid mixtures formed by lactams (2-pyrrolidone or N-methyl-2-pyrrolidone) with 1,2-alkanediols were studied as a function of mixtures composition using a combined experimental and theoretical approach. The experimental properties were analysed in terms of excess and mixing properties, thus inferring deviations from ideality and their relationships with types and extension of hydrogen bonding. The theoretical study using both quantum chemistry and classical molecular dynamics simulations provided a nanoscopic characterization of the mixed fluids and for the intermolecular forces in terms of homo and heteroassociations. The reported results allowed to characterize lactam–containing liquid mixtures in multiscale approach, thus inferring the properties of these systems and their relationships with their solvency capacity.