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Based on the molecular dynamics method, the calculations for diffusion coefficients were carried out in binary aqueous solutions of three alcohols: ethanol, isopropanol, and tert-butanol. The intermolecular potential TIP4P/2005 was used for water; and five force fields were analyzed for the alcohols. The force fields providing the best accuracy of calculation were identified based on a comparison of the calculated self-diffusion coefficients of pure alcohols with the experimental data for internal (Einstein) diffusion coefficients of alcohols in solutions. The temperature and concentration dependences of the interdiffusion coefficients were determined using Darken’s Equation. Transport (Fickian) diffusion coefficients were calculated using a thermodynamic factor determined by the non-random two-liquid (NRTL) and Willson models. It was demonstrated that for adequate reproduction of the experimental data when calculating the transport diffusion coefficients, the thermodynamic factor has to be 0.64. Simple approximations were obtained, providing satisfactory accuracy in calculating the concentration and temperature dependences of the transport diffusion coefficients in the studied mixtures.

Aminoethers of boric acid (AEBA) were studied as potential extractants for the separation of aqueous–alcoholic azeotropic mixtures by extractive distillation. The conditions of vapor–liquid equilibrium in aqueous solutions of ethanol and isopropanol in the presence of AEBA were studied. The division of AEBA molecules into group components was proposed, and previously unknown geometric parameters of the boron group and the energetic pair parameters of the boron group with the alkane group, ether group, amine-3d group, and alcohol group were determined within the framework of the Universal Functional Group Activity Coefficient (UNIFAC) model. The modeling of the extractive rectification process of an ethanol–water mixture with AEBA as extractant has been carried out. The dependences of the cost function on the extractant flow rate, the residual water content in it and the number of theoretical trays were obtained. A technological scheme for ethanol dehydration has been proposed, and its technological characteristics have been calculated.

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Aminoethers of boric acid, which are organoboron ionic liquids, were synthesized by using boric acid, triethanolamine, and triethylene glycol/diethylene glycol. Due to the formation of intermolecular complexes of borates, the structure of aminoethers of boric acid contains ion pairs separated in space, giving these compounds the properties inherent to ionic liquids. It is established that the thermal stability of aminoethers under normal atmospheric conditions increases with an increase in the size of the glycol. According to measurements of fast scanning calorimetry, density, dynamic viscosity, and electrical conductivity, water is involved in the structural organization of aminoethers of boric acid. The impact of the most thermostable organoboron ionic liquids on the phase equilibrium conditions of the vapor–liquid azeotropic ethanol–water mixture is studied. It is shown that the presence of these substances leads to increase in the relative volatility of ethanol. In general, the magnitude of this effect is at the level shown by imidazole ionic liquids, which provide high selectivity in the separation of aqueous alcohol solutions. A large separation factor, high resistance to thermal oxidative degradation processes, accompanied by low cost start reagents, make aminoethers of boric acid on the basis of triethylene glycol a potentially effective extractant for the extractive distillation of water–alcohol mixtures.