Pré-Publication, Document De Travail Année : 2025

Reactive flash for ideal multiphase mixtures: Unified formulation and efficient computation

Résumé

Multiphase chemical equilibrium problems lead to nonlinear systems with complementarity constraints, which become particularly challenging when phases may vanish. We introduce a new algebraic formulation of the equilibrium problem based on extended mole fractions, derived from the subdifferential of the Gibbs free energy, and establish its equivalence with the classical minimization problem. Our analysis provides new conditions ensuring the uniqueness of solutions, even when some phases disappear. Building on this formulation, we propose two parametrized Newton-based strategies: one reformulates the relation between species quantities and chemical potentials, while the other parametrizes the complementarity conditions directly. Numerical experiments on a system with 72 species and 22 phases confirm the robustness and efficiency of the proposed methods. In tests with randomized inputs, both strategies achieve success rates above 90% with moderate iteration counts, outperforming established approaches such as the Newton-min and Fischer-Burmeister complementarity functions, and interior-point methods.

Fichier principal
Vignette du fichier
Article_Maxime_Jonval_Multiphasique.pdf (1.02 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Licence

Dates et versions

hal-05393808 , version 1 (02-12-2025)

Licence

Identifiants

  • HAL Id : hal-05393808 , version 1

Citer

Maxime Jonval, Ibtihel Ben Gharbia, Clément Cancès, Thibault Faney, Quang Huy Tran. Reactive flash for ideal multiphase mixtures: Unified formulation and efficient computation. 2025. ⟨hal-05393808⟩
542 Consultations
194 Téléchargements

Partager

  • More