Nora Khalil’s research focuses on improving the modeling of halogenated chemical systems—particularly PFAS and halocarbon refrigerants/suppressants—using computational tools and machine learning. She is enhancing the Reaction Mechanism Generator (RMG) to automatically model the thermal degradation of PFAS, a class of environmentally persistent and hazardous compounds, by incorporating accurate quantum chemistry data and developing PFAS-specific reaction mechanisms. Additionally, she investigates the complex combustion chemistry of halocarbon blends, especially their unpredictable flammability behaviors due to synergistic or cross-reaction effects, by refining kinetic models with experimental validation.
