NSF/CONACyT Cooperative Research: Global Thermodynamics Phase Diagrams of Binary Mixtures

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ABSTRACTCTS-9903536Stanley I. Sandler/U. of Del.The accurate calculation or prediction of phase equilibria of mixtures by a thermodynamic model is important for applications in the chemical, energy and petroleum industry. Such information is also of interest in developing new thermodynamics models, and by combining a thermodynamic model with experimental data, minimizing the amount of data that must be measured. Current thermodynamic models (equations of state, EOS) are satisfactory for many industrial applications, but the description of highly non-ideal mixtures over large range of temperatures and pressure is still a difficult problem.This research will:A) Develop methods for the correlation and/or prediction of global phase diagrams (the analysis of the mathematical topology) of binary mixtures with equal and dissimilar types of molecules using:I. Two parameter cubic van der Waals EOS and related mixing rules.II. A three parameter cubic der Waals EOS which will be implemented with extended Wong Sandler type mixing rules to be developed for such equations.III. A theoretical EOS (like COR chain of rotators, or any other theoretically-based EOS) with new mixing rules. This part of the work will be focused on the analysis of the mathematical topology of EOS and their mixing rules, it will show which kind of binary phase diagrams can be predicted and whether there exist some that not have yet been encountered.B) Experimental determination of PVT (pressure, volume, temperature) properties and equilibrium phase behavior of selected binary mixtures; the diagrams of will be predicted by the models, specifically mixture of water with alcohols (1-propanol, 1-butanol, 2-butanol,..., 1-decanol).C) To provide information for the development of a new equation of state and their mixing rule to improve the prediction of global phase behavior of mixtures of industrial