Key words: supercritical water, organic pollutants, global phase behavior, octanol — water partition coefficient
Methods of computation and ranking of possible heterogeneous fluid equilibria in the systems «water — organic pollutant» are discussed in terms of modern notions about global phase diagrams of binary systems. The main classes of environmentally significant chemicals (such as polycyclic aromatic hydrocarbons, polychlorinated biphenyls, polychlorinated dibenzo-p-dioxins, furans, and selected pesticides) are studied. The binary interaction parameters k12 for the one-fluid model of mixture were determined based on their revealed correlation with octanol — water partition coefficients KOW. Analytical expressions for the prediction of azeotropy in binary mixtures are suggested and the possibility of azeotropic behavior in aqueous solutions of several organic compounds is evaluated. The results of simulations of phase equilibria and critical curves for some mixtures of supercritical water with organic pollutants based directly on their molecular structure are presented.
doi:10.1134/S1990793110070110