Using a combined Molecular Dynamics/Metadynamics approach, research is being conducted on the formation of soot particles in a flame environment. By studying the thermodynamics of the process, one can determine the molecules involved in soot particle formation. The research involves the generation and analysis of the free energy landscape of aromatic molecules that are present in flames and that represent intermediates in the mechanism for soot formation.
This Project is currently being worked on by Jeff Lowe.
To determine likely soot particle precursor molecules and to deduce important geometrical parameters in particle dimerization
Molecular dynamics coupled with a free energy algorithm to measure the free energy of dimerization between selected molecules