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Pré-Publication, Document De Travail Année : 2023

Robust resolution of single-phase chemical equilibrium using parametrization and Cartesian representation techniques

Résumé

Chemical equilibria computations, especially those with vanishing species in aqueous phase, lead to nonlinear systems that are difficult to solve due to blowing up gradients. Instead of the commonly used ad hoc treatments, we propose two reformulations of the 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 the Cartesian representation is superior to that of the literature.
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Dates et versions

hal-04225504 , version 1 (02-10-2023)

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  • HAL Id : hal-04225504 , version 1

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Ibtihel Ben Gharbia, Clément Cancès, Thibault Faney, Maxime Jonval, Quang Huy Tran. Robust resolution of single-phase chemical equilibrium using parametrization and Cartesian representation techniques. 2023. ⟨hal-04225504⟩
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