Using metadynamics-accelerated high-temperature ab initio molecular dynamics, we wish to explore combustion reactions pathways. The goal is the computational prediction of dominating combustion reaction pathways from first principles. This methodology is useful both for the advancement of human knowledge as well as for guiding the development of new commercial combustion products and manufacturing methods.

GOALS

• computational prediction of dominating combustion reaction pathways
• development of new commercial combustion products and manufacturing methods
• Develop a procedure to automatically reduce the complexity of extended
• kinetic reaction network employing biased MD and AIMD.

METHODS

• Metadynamics-accelerated high-temperature ab initio molecular dynamics