Verification and Validation of a Homogeneous Reaction Kinetics Model Using a Detailed H2-O2 Reaction Mechanism Versus Chemkin and Cantera

Abstract

Increased black-box software use without adequate software literacy can lead to improper results and potentially disastrous consequences. Furthermore, such software is often expensive and comes with limited flexibility making it prohibitive for learning purposes. Therefore, this effort highlights the development of an adaptable, user customizable, and free open-source software tool to evaluate reaction kinetics in combustion models. Here, the software undergoes verification and validation to ensure proper operation over the intended domain of its application. The conceptual model is derived from the basic governing equations of thermodynamics simulating zero-dimensional constant pressure combustion with chemical kinetics based on a homogeneous hydrogen-oxygen reaction mechanism. Then, the computerized model is developed using a top-down programming technique for quick identification and elimination of coding errors. Operational validation occurs by comparing results with Chemkin and Cantera that reveals absolute and relative tolerances of 1E−12 and 1E−3, respectively, are sufficient for convergence at all specified initial conditions. In addition, the open-source software is computationally less intensive with average time savings of 33.69% and 48.88% versus Chemkin and Cantera, respectively. Subsequently, model results are time-shifted to the 50% fuel-burned mark and compared with experimental results for validation. This ensures that the created software is correct and useful for classroom instruction. Finally, the customizability of the open-source software instills confidence in students to develop custom chemical reaction mechanisms.