INVITED LECTURE: Modeling and Computation of Phase Equilibria for Reactive or Non-reactive Systems Involving Fluid and/or Solid Phases.

M.S. ZABALOY

CAMPINAS

Conferencia; XII Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Design (EQUIFASE 2022); 2022

University of Campinas

The description of the phase equilibria, of reactive or of non-reactive systems, involving phases of varied nature, is important to the understanding of the processes with presence, or potential presence, of such multicomponent multiphasic systems. In this presentation, the features of an engineering oriented solid-solution modeling approach (SSA) for representing molecular solids will be discussed. The approach is in many respects analogous to the equation of state approach for fluid systems. Phase diagrams involving solid phases, for systems of varying asymmetry, computed over wide ranges of conditions using the mentioned SSA, will be presented, as well as some of the features of the corresponding calculation algorithms. Coming back to the general topic of phase diagrams, the different elements of equilibrium isopleths will be considered, e.g., phase envelope segments of diverse nature, three phase envelopes, etc. A special type of phase diagram, i.e., the reactive isopleth, will be introduced. The differences between no-reactive and reactive isopleths will be highlighted, and examples of reactive isopleths of varying complexity will be shown.