equilibrium-c: A Lightweight Modern Equilibrium Chemistry Calculator for Hypersonic Flow Applications
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arXiv
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866912149991849984 |
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| author | Gibbons, Nicholas N. |
| author_facet | Gibbons, Nicholas N. |
| contents | equilibrium-c (eqc) is a program for computing the composition of gas mixtures in chemical equilibrium. In typical usage, the program is given a known thermodynamic state, such as fixed temperature and pressure, as well as an initial composition of gaseous species, and computes the final composition in the limit of a large amount of time relative to the reaction speeds. eqc includes a database of thermodynamic properties taken from the literature, a set of core routines written the C programming language to solve the equilibrium problems, and a Python wrapper layer to organise the solution process and interface with user code. Dependencies are extremely minimal, and the API is designed to be easily embedded in multi-physics codes that solve problems in fluid dynamics, combustion, and chemical processing. In this paper, I first introduce the equations of chemical equilibrium, then spend some time discussing their numerical solution, and finally present a series of example problems, with an emphasis on verification and validation of the solver. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_07166 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | equilibrium-c: A Lightweight Modern Equilibrium Chemistry Calculator for Hypersonic Flow Applications Gibbons, Nicholas N. Computational Engineering, Finance, and Science equilibrium-c (eqc) is a program for computing the composition of gas mixtures in chemical equilibrium. In typical usage, the program is given a known thermodynamic state, such as fixed temperature and pressure, as well as an initial composition of gaseous species, and computes the final composition in the limit of a large amount of time relative to the reaction speeds. eqc includes a database of thermodynamic properties taken from the literature, a set of core routines written the C programming language to solve the equilibrium problems, and a Python wrapper layer to organise the solution process and interface with user code. Dependencies are extremely minimal, and the API is designed to be easily embedded in multi-physics codes that solve problems in fluid dynamics, combustion, and chemical processing. In this paper, I first introduce the equations of chemical equilibrium, then spend some time discussing their numerical solution, and finally present a series of example problems, with an emphasis on verification and validation of the solver. |
| title | equilibrium-c: A Lightweight Modern Equilibrium Chemistry Calculator for Hypersonic Flow Applications |
| topic | Computational Engineering, Finance, and Science |
| url | https://arxiv.org/abs/2412.07166 |