ChemEqT: A Unified Computational Tool for Predicting Equilibrium Composition and Adiabatic Flame Temperature in Multicomponent Fuel–Air Systems

Authors : Nuri Özgür Aydın, Mehmet Kopaç

Pages : 325-334

Doi:10.47480/isibted.1716739

View : 76 | Download : 460

Publication Date : 2025-10-30

Article Type : Research Paper

Abstract :This study presents ChemEqT, a computational tool that integrates both Gibbs free energy minimization and the element potential method within a unified framework for determining chemical equilibrium compositions and adiabatic flame temperatures in multicomponent fuel–air gas mixtures. ChemEqT is designed to simplify the complexity of equilibrium combustion calculations and provides users with flexibility in selecting the numerical strategy best suited to their system. The performance of ChemEqT is validated through three case studies involving propane–air and methane–air mixtures. In the first case, simulations of a propane–air system involving 10 species yielded adiabatic flame temperature predictions with a maximum deviation of 0.32% and molar species deviations below 0.77% for CO₂. The second case examines methane–air mixtures enriched with hydrogen, using 52 species, where the maximum deviation was under 0.04%. The third case involves adiabtic flame temperature predictions for 10 different fuel–air mixtures, with deviations below 0.146% for C₃H₆–air. These results establish ChemEqT as a reliable and efficient tool for equilibrium-based combustion analysis, with strong potential for integration into broader energy process simulation frameworks. Its accuracy, modularity, and computational efficiency make it a valuable asset for researchers working in the fields of combustion and energy systems.
Keywords : Adiabatik alev sıcaklığı, kimyasal denge, yanma modellemesi, gaz karışımları

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