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

MOLINA, MATÍAS JOSÉ; RODRIGUEZ REARTES, SABRINA BELÉN; ZABALOY, MARCELO SANTIAGO

CABA

Congreso; 11th World Congress of Chemical Engineering (WCCE11); 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 a solid phase at equilibrium. Such diagrams are named reactive isopleths (R-IPs). The method is based on the stoichiometric approach for accounting 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, solid-fluid and/ or solid-solid equilibrium lines) and b) solid-solid fluid or solid-fluid-fluid curves, referred to as reactive three-phase lines (R-3PL). The models used here to describe the fluid phases are cubic equations of state (CEOS) coupled to quadratic mixing rules (QMRs) and a model that assumes that the solid phase consists of only one pure component