Computers & Chemical Engineering, Vol.24, No.8, 1851-1858, 2000
Reliable computation of reactive azeotropes
The determination of the existence and composition of reactive azeotropes is important from both theoretical and practical standpoints in the analysis of combined reaction and phase equilibrium and in the synthesis and design of reactive separation systems. We present here a new method for reliably locating, from given thermodynamic models, any and all reactive azeotropes for multicomponent mixtures. The method also verifies the nonexistence of reactive azeotropes if none are present. The method is based on interval analysis, in particular an interval-Newton/generalized-bisection algorithm that provides a mathematical and computational guarantee that all reactive azeotropes are located. The technique is general purpose and can be applied in connection with any thermodynamic models. We illustrate the technique here using several example problems. In two cases, the liquid phase is modeled as ideal; in the other cases, liquid phase nonideality is modeled using either the Wilson or NRTL equation. In one problem, self-association of a component in the vapor phase is also included.