Modeling of Supramolecular Structure and Physicochemical Properties of the Propanone–Methanol Mixture

Abstract

The results on modeling of the supramolecular organization and physicochemical properties of the propanone-methanol mixture are presented. An analysis of the excess thermodynamic functions (Gibbs energy, enthalpy, and entropy) and the permittivity of mixtures have been performed in the whole range of compositions and temperatures. It has been demonstrated that the model of supramolecular structure, taking into account the chain and cyclic association of methanol molecules and complexation of alcohol aggregates with propanone, describes the properties of the mixture. It established that both specific and universal interactions contribute to the positive deviations from the thermodynamic ideal solution behavior. Positive deviation of the dipole correlation factor from unity is due to a predominantly parallel orientation of the dipoles of the molecules in methanol aggregates and their complexes with propanone. The thermodynamic parameters of aggregation and structural parameters of aggregates have been determined. The cooperativity of H bonding was established. Distribution functions of the aggregate, according to size and structure, are presented. The manifestations of the supramolecular ordering on the physicochemical properties of the mixture are discussed.