The goal of the project is to develop reliable models of soot formation that can be used in numerical simulation and optimization of combustion devices. The research will involve theoretical exploration of reaction mechanisms via quantum chemistry, chemical kinetics, numerical simulation of flames, aerosol dynamics, Monte Carlo and molecular dynamic simulations, and shock-tube experiments. The work continues with the addition of a physically more realistic surface growth model, and will follow with extensive testing of the combined new model. The initial part of the code, for aggregation of equal-size particles, has been completed and tested.
Results show good agreement with available literature data.
Future work will include programming and simulation of surface growth along with the particle aggregation.