MSE Research Project Database

Soot formation mechanism from first principles

Project Leader: Eirini Goudeli
Primary Contact: Eirini Goudeli (
Keywords: combustion and emissions
Disciplines: Chemical & Biomolecular Engineering

Combustion has always been one of the most important engineered chemical reactions in the world and a long-established workhorse in industry, with applications in transportation, power generation or waste disposal and will remain the main source of energy for transportation for the next 50 years. However, a major technological challenge of the industry today is to design new bona fide routes to eliminate the amount of waste by-product production and energy consumption and reduce CO2 and pollutant emissions as legislated limits are steadily tightening. Therefore, accurate models that predict soot formation rate, size distribution function and its influence on combustion processes need to be developed and experimental methods need to be designed for existing and future, yet-developed combustion systems. Controlling reactions at the molecular level facilitates the development of more energy-efficient, renewable and selective chemical processes, as it allows the detailed description of elementary reaction steps from reactants to products and the determination of rate constants for each individual step.

For this, a novel framework of reactive molecular dynamics simulations will be developed to elucidate the collisions among protons, small soot precursor molecules and larger polyaromatic hydrocarbon clusters for various temperatures, velocities and impact parameters over many cluster orientations. The focus of such detailed fully-atomistic simulations will be the calculation of fundamental properties that determine absorption and dissociation rates during collisions of soot precursor molecules from first principles for the first time. The determination of the collision and sticking rates will allow revisiting current coagulation rates of nanoparticles which can be employed in aerosol dynamics and soot formation models.

Further information:

Soot formation in homogeneous mixtures