Evaluation of Statistical Mechanics-Based Equations of State
Advancing the chemical engineering fundamentals
Thermodynamics (T2-1P)
Keywords: Perturbation Theory, Lattice Theory, SAFT, Phase Equilibria
Advances in applied statistical mechanics in recent years have resulted in a number of equations of state for real complex fluids with strong theoretical basis. Two of the most successful and widely used families of such models are based on perturbation theory and lattice fluid theory. By far, the most prominent perturbation theory today is the one based on Wertheim’s first order thermodynamic perturbation theory, known as Statistical-Associating-Fluid Theory (SAFT). SAFT and its modifications / extensions have been applied to a wide range of complex fluids, including associating fluids, polymers and supercritical fluids. Very recently, the model was extended to strong polar fluids, both dipolar and quadrupolar. On the other hand, lattice fluid theory originated from the work of Flory and Huggins and later of Sanchez and Lacombe has been used in industry and academia since 1970s. The most recent extension in this respect is the non-random hydrogen bonding theory, which accounts explicitly for hydrogen bonding.
In this work, the two models are applied to correlate / predict the phase equilibria of multicomponent mixtures, with emphasis to polymers and polar fluids of interest to chemical industry. Carefully selected mixtures over a wide range of conditions are used as benchmarks so that the accuracy of the models is evaluated directly. Both models are shown to correlate experimental data satisfactory although significant differences between the two can be found in specific cases.
Preferred type of presentation: Poster
Presented Monday 17, 13:30 to 15:00, in session Thermodynamics (T2-1P).
