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Abstract

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.

Details

1009240
Title
equilibrium-c: A Lightweight Modern Equilibrium Chemistry Calculator for Hypersonic Flow Applications
Publication title
arXiv.org; Ithaca
Publication year
2024
Publication date
Dec 10, 2024
Section
Computer Science
Publisher
Cornell University Library, arXiv.org
Source
arXiv.org
Place of publication
Ithaca
Country of publication
United States
University/institution
Cornell University Library arXiv.org
e-ISSN
2331-8422
Source type
Working Paper
Language of publication
English
Document type
Working Paper
Publication history
 
 
Online publication date
2024-12-11
Milestone dates
2024-12-10 (Submission v1)
Publication history
 
 
   First posting date
11 Dec 2024
ProQuest document ID
3143056028
Document URL
https://www.proquest.com/working-papers/equilibrium-c-lightweight-modern-chemistry/docview/3143056028/se-2?accountid=208611
Full text outside of ProQuest
Copyright
© 2024. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
Last updated
2024-12-12
Database
ProQuest One Academic