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

Abstract

The properties of binary liquidmixtures 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 quantumchemistry 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 inmultiscale approach, thus inferring the properties of these systems and their relationships with their solvency capacity.