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Mathematical Models and Computer Simulations

Erschienen in:

01.10.2023

Quasi-Newton Single-Phase Stability Testing without Explicit Hessian Calculation

verfasst von: S. A. Zakharov, V. V. Pisarev

Erschienen in: Mathematical Models and Computer Simulations | Ausgabe 5/2023

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Abstract

A robust algorithm (solver) for testing the single-phase stability of a multicomponent fluid under isochoric-isobaric conditions is developed. The approach is based on the quasi-Newton minimization of Helmholtz free energy. The solver does not need explicit Hessian calculation when used with properly scaled variables. The solver is not tied to a specific equation of state and is applicable when the derivatives are calculated using automatic differentiation. The generation of initial estimates only needs an auxiliary cubic equation of state. We analyze the robustness and performance of the solver and present calculations of the phase boundary for a number of mixtures using the cubic equation of state and the equation of state from the family of the statistical association fluid theory (SAFT).

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Titel: Quasi-Newton Single-Phase Stability Testing without Explicit Hessian Calculation
verfasst von: S. A. Zakharov
V. V. Pisarev
Publikationsdatum: 01.10.2023
Verlag: Pleiades Publishing
Erschienen in: Mathematical Models and Computer Simulations / Ausgabe 5/2023
Print ISSN: 2070-0482
Elektronische ISSN: 2070-0490
DOI: https://doi.org/10.1134/S2070048223050137

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