Heterogeneous soot oxidation kinetic mechanism

Molecular dynamics simulations using the ReaxFF code will be used to generate a database of soot structures from the combustion of different surrogate fuels under different thermochemical conditions. With respect to existing macroscopic pore modeling approach, this approach will allow to capture the interplay between boundary layer and surface chemistry inside the particle with mass transport, while capturing finely the structural changes of soot nanostructure and the interplay between neighboring pores during oxidation.