(AI-73) Incorporation of constant thermodynamic yield lines into reactive phase diagrams at set initial global composition.

M.J. MOLINA; S.B. RODRIGUEZ-REARTES; M.S. ZABALOY

Evora

Conferencia; XIII Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Design (EQUIFASE 2024); 2024

Universidade de Aveiro

For a multicomponent system of set initial global composition z0, where a number of simultaneouschemical reactions take place, the reaction thermodynamic yield for product 𝑙 (Υ𝑙), is defined in thiswork as the ratio of the equilibrium amount of product 𝑙 (𝑛𝑙_𝑒𝑞) to the maximum amount of product 𝑙 (𝑛𝑙_∗) calculable on the basis of stoichiometry only, i.e., Υ𝑙=𝑛𝑙_𝑒𝑞/𝑛𝑙_∗.There are reactive systems for which the computation of 𝑛𝑙_∗ is not trivial. For instance, for the two-reaction system {𝑹𝟏: 𝐶𝑂(1) + 2𝐻2(3) ↔𝐶𝐻3𝑂𝐻(5), 𝑹𝟐: 𝐶𝑂2(2) + 𝐻2(3) ↔ 𝐶𝑂(1) + 𝐻2𝑂(4)}, reaction 𝑹𝟐 consumes the 𝐻2 , i.e., one of the reactants of 𝑹𝟏, but 𝑹𝟐 simultaneously produces 𝐶𝑂(1), i.e., the other reactant of 𝑹𝟏. Hence, it might not obvious at first sight how to obtain 𝑛𝑙_∗. This problem is solved in this work through linear programming (LP) rather than in the straightforward way applicable to systems of reactions of simpler stoichiometry. The found value of 𝑛𝑙_∗ is used as input in an equation that makes possible to specify the value for Υ𝑙. Such equation is incorporated into a system of equations that describes a multicomponent multiphase multi-reaction flash. Such system is solved, in a range of conditions, keeping constant the Υ𝑙 specification, by using a robust numerical continuation method, thus generating a constant Υ𝑙 curve. Several such curves are computed at set z0 (=initial global composition), and such set of curves is then added to a computed reactive isopleth (R-IP), which in the simplest case is made of a reactive dew point line and a reactive bubble point line, both at z0. VER ARCHIVO ADJUNTO EN EL CUAL SE PRESENTAN RESULTADOS.