(25f) Modeling Temperature Effects on Soot Formation

The process of soot formation in a flame environment was simulated from molecular inception to nano-sized organic carbon (NOC) particle aggregates, of diameters ranging up to ca. 15 nm. Atomistic and coarse graining approaches were employed and determined to yield quantitatively comparable structural properties. Resultant NOC intermolecular potential depths were calculated using the force-matching method and compared to predicted literature values. The influence of temperature on the particle size distribution; i.e., the degree of aggregation, was found to be significant.