Automated kinetic modeling of fluorinated refrigerants

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To achieve an improved hydrofluorocarbon (HFC) break down in the troposphere, i.e., what allows HFC to have a low Global Warming Potential (GWP), mainly molecules with double bonds or added hydrogens are selected. In turn, the higher reactivity can also reduce the thermal stability of the HFC enhancing the decomposition reactivity and flammability. Consequently, only a good and detailed understanding of the underlying ignition, pyrolysis, and combustion behaviour ensures a safe use of HFC with low GWP. In order to assess these behaviours under a wide range of conditions, predictive tools are required to safe time, effort, and experimental expenses and to provide data unachievable by experiments. Chemical kinetic models are the basis for a predictive tool and are used to understand, optimize, and engineer the impact of each HFC candidate. Despite the expected widespread use of HFC with low GWP as flame suppressants and refrigerant working fluids only limited information is available on detailed chemical kinetic mechanisms and on the key elementary reactions involved. To address this shortcoming we are going to first predict the course of chemical reactions for HFC with low GWP before adding experimental results to understand processes that are occurring in the experiments even if they are impractical to measure. Then, we are going to improve the RMG algorithm to allow for the generation of large chemical kinetic models for HFC with low GWP in reduced simulation times. Finally, we are going to iteratively improve the generated mechanism using more accurate experimental data for burning velocities and species distributions generated within this group project.