Modeling Mixed Gas Reactions in Air Pollution: Stoichiometry, Kinetics, and Hazard Assessment

This study introduces a novel integrated framework for modeling mixed gas reactions relevant to air pollution and industrial safety, demonstrated on the reaction between carbon monoxide and ammonia producing hydrogen cyanide and water. The approach couples closed form stoichiometric mass balances with a transport corrected kinetic ordinary differential equation system and a Bayesian logistic hazard classifier that incorporates expert informed priors. The combined pipeline predicts chemical yields, identifies reaction and transport limited regimes, and produces calibrated probabilistic hazard estimates with quantified uncertainty. Validation on synthetic and near experimental datasets shows reproducible parameter recovery and strong classifier performance, with area under the curve approximately 0.93 on held out data. The framework supports decision making for sensor prioritization, sampling design, and regulatory monitoring, and it can be extended to multi-stage reactions and spatial dispersion models. The novelty lies in coupling closed‑form stoichiometry with transport‑corrected kinetics and Bayesian hazard classification, producing a nondimensional regime map and calibrated probabilistic hazard scores not available in prior models.

@article{Somasekhar2025,
  title     = {Modeling Mixed Gas Reactions in Air Pollution: Stoichiometry, Kinetics, and Hazard Assessment},
  journal   = {International Journal of Advanced Computer Science and Applications},
  volume    = {16},
  number    = {12},
  year      = {2025},
  publisher = {The Science and Information Organization},
  author    = {T Somasekhar and Rekha B. Venkatapur},
  doi       = {10.14569/IJACSA.2025.01612109},
  url       = {https://doi.org/10.14569/IJACSA.2025.01612109}
}