Simultaneous chemical and phase equilibrium
(CPE) calculations
are essential in chemical engineering, finding numerous applications
in industrial processes, such as reactive distillation. CPE calculations
can be challenging in systems involving polar and associating components,
which also exhibit azeotropes or even reactive azeotropes, with two
common examples being methyl tert-butyl ether and
isopropyl acetate synthesis systems. To tackle the problem, a robust
algorithm for solving CPE is required, coupled with an accurate thermodynamic
model for describing system
nonideality. In this work, a Gibbs energy minimization algorithm based
on the method of Lagrange multipliers is employed for performing CPE
calculations in the aforementioned systems. The algorithm is coupled
with traditional activity coefficient models UNIQUAC and UNIFAC, as
well as the UMR-PRU model. The results indicate that all models can
successfully describe the CPE in the studied systems. UMR-PRU yields
very satisfactory results, despite being utilized as a purely predictive
tool.