Title :

Parametrization and Cartesian representation techniques for robust resolution of chemical equilibria

Author(s) :

Jonval, Maxime [Auteur]
Laboratoire Paul Painlevé - UMR 8524 [LPP]
IFP Energies nouvelles [IFPEN]
Reliable numerical approximations of dissipative systems [RAPSODI]
Ben Gharbia, Ibtihel [Auteur]
IFP Energies nouvelles [IFPEN]
Cancès, Clément [Auteur]
Laboratoire Paul Painlevé - UMR 8524 [LPP]
Reliable numerical approximations of dissipative systems [RAPSODI]
Faney, Thibault [Auteur]
IFP Energies nouvelles [IFPEN]
Tran, Quang Huy [Auteur]
IFP Energies nouvelles [IFPEN]

Journal title :

Journal of Computational Physics

Pages :

113596

Publisher :

Elsevier

Publication date :

2025-02

ISSN :

0021-9991

HAL domain(s) :

Mathématiques [math]/Analyse numérique [math.NA]
Chimie

English abstract : [en]

Chemical equilibria computations, especially those with vanishing species in the aqueous phase, lead to nonlinear systems that are difficult to solve due to gradient blow up. Instead of the commonly used ad hoc treatments, ...
Show more >Chemical equilibria computations, especially those with vanishing species in the aqueous phase, lead to nonlinear systems that are difficult to solve due to gradient blow up. Instead of the commonly used ad hoc treatments, we propose two reformulations of the single-phase chemical equilibrium problem which are in line with the spirit of preconditioning but whose actual aims are to guarantee a better stability of Newton's method. The first reformulation is a parametrization of the graph linking species mole fractions to their chemical potentials. The second is based on an augmented system where this relationship is relaxed for the iterates by means of a Cartesian representation. We theoretically prove the local quadratic convergence of Newton's method for both reformulations. From a numerical point of view, we demonstrate that the two techniques are accurate, allowing to compute equilibria with chemical species having very low concentrations. Moreover, the robustness of our methods combined with a globalization strategy is superior to that of the literature.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Mathématiques Souterraines
Centre Européen pour les Mathématiques, la Physique et leurs Interactions

Collections :

• Laboratoire Paul Painlevé - UMR 8524

Source :

Harvested from HAL

Submission date :

2025-01-24T13:38:39Z