This project deals with a research program on separations processes, including experimental and theoretical work on low pressure vapor-liquid equilibrium. It is related to group contribution activity coefficient prediction methods, and high pressure phase equilibrium for the development of better equations of state and their mixing rules. The project covers the range of conditions in gas and oil processing, supercritical extraction, enhanced oil recovery by gas injection, and other elevated pressure processes. There are several unique features of the proposed work. First, the experimental work will be on systems specially chosen to critically test current equation of state and activity coefficient models, not merely to fill voids in data banks. Second, by the choice of systems and conditions, these data will also be of direct industrial interest for process design and development. Third, the project will explore the use of molecular mechanics and ab initio quantum mechanical calculations to identify nearest neighbor interference effects, in order to improve shortcomings of current group contribution methods. This work will represent the first use of quantum chemistry in molecular thermodynamics and has the potential for greatly improving process design predictions in the absence of experimental data. Finally, cooperative research with the Technical University of Berlin and Denmark, and the University of Paris will continue. In the past, this cooperation has resulted in visits and the exchange of students, faculty and equipment between the various laboratories.
