Computation of phase diagrams at set initial global composition involving fluid and solid phases for multicomponent chemically reactive systems

MATÍAS J. MOLINA; S. BELÉN RODRIGUEZ-REARTES; MARCELO S. ZABALOY

Ciudad Autónoma de Buenos Aires (CABA)

Congreso; 11th World Congress of Chemical Engineering; 2023

Asociación Argentina de Ingenieros Químicos

The goal of this work was to develop a method for computing phase envelopes and continuous sets of three-phase equilibria, for reactive systems, at set initial global composition, including the possibility of presence of solid phases at equilibrium. Such diagrams are named reactive isopleths (R-IPs). The method is based on the stoichiometric approach, for accounting for the chemical reactions in the computation of the simultaneous phase and chemical equilibria (SPCE). The types of SPCE lines, considered in this work, that constitute the R-IPs are: a) reactive phase envelopes (R-PEs) (bubble point, dew point, liquid-liquid and/or solid-fluid equilibrium segments) and b) solid-solid-fluid or solidfluid- fluid curves, referred to as reactive three-phase lines (R-3PLs). The models used here are cubic equations of state (CEOSs) coupled to quadratic mixing rules (QMRs) to describe the fluid phases; and a model for pure solids, since it is assumed that a given solid phase is made of only one pure component.