Precipitation of pure solids in fluid mixtures: A calculation procedure based on Gibbs energy minimization. (5th April 2023)

• Record Type: Journal Article
• Authors: Xu, Xiaochun; Jaubert, Jean-Noël; de Combarieu, Guillaume; Privat, Romain
• Is Part Of: Chemical engineering science. Volume 269(2023)
• Publication Date: 2023-04-05
• Subjects: Phase equilibrium -- Gibbs energy minimization -- Solid phase -- Pure solids -- Precipitation -- Phase diagram -- Prediction; Chemical engineering -- Periodicals; Génie chimique -- Périodiques; Chemical engineering; Periodicals; Electronic journals; 660
• DOI: 10.1016/j.ces.2023.118484
• Languages: English
• ISSNs: 0009-2509

Abstract

Highlights: This method enables to predict the apparition of pure solid(s) in fluid mixtures. Solid-fluid equilibria are solved using a Gibbs energy minimization technique. As a proof of effectiveness, complex binary system phase diagrams were calculated. This method can be used to build complex phase envelopes of multicomponent system. Abstract: The possibility of phase equilibria involving solid phases is often ignored in the popular phase-equilibrium calculation tools although one possible way of accounting for the potential presence of solid phases is to assume that solids precipitate as pure compounds. Using this assumption, multicomponent systems may contain a number of pure solid phases equal to the number of components. Predicting the correct number of coexisting solid and fluid phases then becomes a challenge. In this work, the Gibbs energy minimization technique is used. The cases of fluid (vapor or liquid) + solid(s) phase equilibrium and multi-fluid + solid(s) (i.e., 1 or 2 liquid phases and/or vapor phase + solid phases) equilibrium are both described. The effectiveness of the proposed approach is demonstrated by applications to several examples. A Python code is provided to illustrate the proposed algorithms.