Equations of State in Chemical Reacting Systems

S. PEREDA; E.A. BRIGNOLE; S.B. BOTTINI

Applied Thermodynamics of Fluids

RSC

Año: 2010; p. 433 - 459

Phase and chemical equilibrium calculations are essential for the design of processes involving chemical transformations. Even in the case of reactions that cannot reach chemical equilibrium, the solution of this problem gives information on the expected behaviour of the system and the potential thermodynamic limitations. There are several problems in which the simultaneous calculation of chemical and phase behaviour is mandatory. This is the case, for example, of reactive distillations where phase separation is used to shift chemical equilibrium. Also, the calculation of gas and solid solubility in liquids of high dielectric constants requires at times the resolution of chemical equilibrium between the different species that are formed in the liquid phase. Several algorithms have been proposed in the literature to solve the complex non-linear problem; however, proper thermodynamic model selection has not received much attention.