Modeling of supramolecular structure and dielectric properties of butanols from melting point to supercritical state.

The supramolecular structure and dielectric properties of pure fluid butanols have been modeled in the temperature range from the melting point to the vicinity of the critical point using the quasichemical model of nonideal associated solution (QCNAS). The model of supramolecular structure takes into account both chain-like and cyclic aggregates. Dielectric permittivity and dipole correlation factor of n-, sec-, and tert-butanol are calculated in the temperature intervals 191-553, 166-533, and 298-503 K, respectively, using parameters obtained earlier for ambient conditions.

Modeling of supramolecular ordering and physicochemical properties in cyclohexane-ethanol mixtures.

The quasichemical model of the nonideal associated solution (QCNAS) was used to analyze the excess thermodynamic functions and permittivity of cyclohexane-ethanol mixtures in the entire range of compositions and in a wide temperature range. A new model of supramolecular organization was substantiated, taking into account chain and cyclic aggregation of alcohol with the formation of chain aggregates of arbitrary size, which describes a set of physicochemical properties of this mixture with complicated behavior of both thermodynamic and dielectric properties. Equilibrium constants and thermodynamic parameters of H bonding having cooperative character and integral and differential characteristics of aggregation and the structural parameters of aggregates were determined.