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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2502.09402 |
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| _version_ | 1866908478962925568 |
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| author | Göttl, Quirin Rosen, Natalie Burger, Jakob |
| author_facet | Göttl, Quirin Rosen, Natalie Burger, Jakob |
| contents | $T, p$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_09402 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Convex envelope method for T, p flash calculations for mixtures with an arbitrary number of components and arbitrary aggregate states Göttl, Quirin Rosen, Natalie Burger, Jakob Chemical Physics $T, p$ 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. |
| title | Convex envelope method for T, p flash calculations for mixtures with an arbitrary number of components and arbitrary aggregate states |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2502.09402 |