To make intelligent, cost effective decisions on ways of reducing industrial water-polluting emissions, for water remediation, and for estimating the fate, transport and bioaccumulation of chemicals, pure component thermodynamic properties and aqueous solution phase equilibrium data are needed. The measurement of necessary experimental data and, more importantly, the development of methods to make accurate predictions of phase behavior in the absence to experimental data for such systems are the subjects of this program. In particular, this program will attempt the measurement of phase equilibria (solubility and infinite dilution activity coefficients) of aqueous solutions of actual and model priority water pollutant chemicals, and the development of a new generation of group contribution prediction methods for such compounds. An important characteristic of these chemicals is their complex, multifunctional nature. The behavior of such molecules is not accurately predicted by current molecular thermodynamic models and, even worse, one must concerned above their appearance in water, a hydrogen- bonding solvent. As an important part of this research, the investigators will use experimental data (to be measured in the project and obtained from the literature) and modern computational chemistry (molecular orbital) methods and molecular thermodynamic models to develop a new group contribution prediction procedure for multifunctional chemicals in aqueous solution.
