We are focused on the development of detailed kinetic models involved in the pyrolysis, oxidation or combustion processes of purely hydrocarbon-based compounds or compounds containing heteroatoms (O, N, S, Cl, etc.). These models provide access to important chemical information such as the nature and amounts of pollutants formed, the time required for self-ignition, the effect of additives on the reactivity of fuels, the evolution of fuel composition. These studies led to the creation of an automatic mechanism generation software (EXGAS), currently adapted to hydrocarbons and to some biofuels (alcohols, esters). Simultaneously, experimental measurements into ideal reactors are performed in order to obtain data necessary for the development and validation of these models. Similarly, the use of ab initio calculation methods provides access to the speed constants required for simulations.
- Experimental study of pyrolysis / combustion reactions into ideal reactors (self-agitating reactor with jet-gas, flat-flame burners, shock wave tube, batch reactor and piston, etc.)
- Analytical techniques for quantification of reaction products, (GC, GC-MS, CRDS, FTIR)
- Automatic generation of detailed kinetic mechanisms (EXGAS) and numerical simulations (Chemkin-Pro)
- Determination of velocity constants and thermodynamic data (ΔfH°298K, S°298K, Cp°(T)) from quantum chemistry methods (gaussian, molpro) and kinetic theories.