Transferable potential for phase equilibrium of trialkyl borates

The parameters of the potential of boron intermolecular interaction in compounds of trialkyl borates were determined on the basis of the force field TraPPE. The simulation was carried out by the Monte Carlo method using NpT and NVT Gibbs ensembles. The found parameters were used to calculate the temperature dependence of the density at atmospheric pressure and the saturated vapor pressures of pure alkyl borates. The phase equilibrium of vapor-liquid was also calculated for binary mixtures of trimethyl borate with methanol, n-heptane, and cyclohexane. The comparison of simulated results with experimental data shows their matching. The radial distribution functions in pure substances and in mixtures of trimethyl borate/methanol were calculated. It was determined that the azeotrope in this mixture is formed due to the strong interaction of pairs of oppositely charged atoms of oxygen and boron in trimethyl borate and oxygen and hydrogen in methanol. (C) 2021 Elsevier B.V. All rights reserved.