Convex envelope method for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg" display="inline" id="d1e1455"> <mml:mrow> <mml:mi>T</mml:mi> <mml:mo>,</mml:mo> <mml:mi>p</mml:mi> </mml:mrow> </mml:math> flash calculations for mix

T , p flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical process simulation and optimization. The convex envelope method (CEM) is an existing approach that employs the tangent plane criterion to determine liquid phase equilibria for mixtures with an arbitrary number of components without providing the number of phases beforehand. This work extends the CEM to include also vapor and solid phases. Thus, any phase equilibrium of a given mixture with an arbitrary number of components and phases can be calculated over the whole composition space. The CEM results are presented for various vapor–liquid and solid–liquid phase equilibria examples of up to four components. We show how the CEM can be used for parameter fitting of g E -models. As an outlook, we demonstrate how the CEM can be combined with a machine learning-based tool for property prediction to construct phase equilibria. • Generalization of the convex envelope method to solid, liquid, and gaseous states. • Results for vapor–liquid and solid–liquid equilibria for up to four components. • An open source implementation of the framework in Python.

Authors

Publication Details

Journal
Computers & Chemical Engineering
Published
2025-08-18
DOI
https://doi.org/10.1016/j.compchemeng.2025.109326
Primary Topic
Diffusion Coefficients in Liquids
Type
article
Field-Weighted Citation Impact
0.00

Funders

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article

Convex envelope method for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg" display="inline" id="d1e1455"> <mml:mrow> <mml:mi>T</mml:mi> <mml:mo>,</mml:mo> <mml:mi>p</mml:mi> </mml:mrow> </mml:math> flash calculations for mix

Quirin Göttl, Jakob Burger, Natalie Rosen
1 links
Computers & Chemical Engineering
Diffusion Coefficients in Liquids
article

Convex envelope method for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg" display="inline" id="d1e1455"> <mml:mrow> <mml:mi>T</mml:mi> <mml:mo>,</mml:mo> <mml:mi>p</mml:mi> </mml:mrow> </mml:math> flash calculations for mix

Quirin Göttl, Jakob Burger, Natalie Rosen
article en

Abstract

T , p flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical process simulation and optimization. The convex envelope method (CEM) is an existing approach that employs the tangent plane criterion to determine liquid phase equilibria for mixtures with an arbitrary number of components without providing the number of phases beforehand. This work extends the CEM to include also vapor and solid phases. Thus, any phase equilibrium of a given mixture with an arbitrary number of components and phases can be calculated over the whole composition space. The CEM results are presented for various vapor–liquid and solid–liquid phase equilibria examples of up to four components. We show how the CEM can be used for parameter fitting of g E -models. As an outlook, we demonstrate how the CEM can be combined with a machine learning-based tool for property prediction to construct phase equilibria. • Generalization of the convex envelope method to solid, liquid, and gaseous states. • Results for vapor–liquid and solid–liquid equilibria for up to four components. • An open source implementation of the framework in Python.

Computers & Chemical EngineeringVol. 203
Deutsche Forschungsgemeinschaft
Openalex Percentile: Top 81%
Diffusion Coefficients in Liquids
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