Computation and analysis of reactive isopleths involving fluid phases

Abstract

In this work, a method for computing fluid state phase equilibrium diagrams for reactive systems, at set initial global composition, is proposed. Such diagrams are named here “reactive isopleths” (R-IPs). The method is based on the stoichiometric approach for accounting for chemical reactions in the computation of the simultaneous phase and chemical equilibria (SPCE). The types of SPCE lines, which constitute the R-IPs, considered in this work are: (1) reactive phase envelopes (R-PEs), (2) constant conversion lines, (3) reactive constant global (mass) density lines (reactive isochores, R-ICs), and (4) reactive (two-phase) constant phase fraction lines. The algorithms account for, both, heterogenous and/or homogeneous segments of the mentioned reactive lines. The algorithms have shown to be robust in the computation of highly non linear SPCE curves. The thermodymic model used here for representing the fluid phases is of the equation of state (EoS) type. This work also discusses some of the subtleties of the behavior of R-IPs.