Computer Modeling of Soot Formation Comparing Free Radical and Ionic Mechanisms
Final technical rept. 1 Dec 1987-30 Nov 1990
PENNSYLVANIA STATE UNIV UNIVERSITY PARK DEPT OF MATERIALS SCIENCE AND ENGINEERING
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This is a final report on collaborative study between AeroChem and Penn State, aimed at development of a quantitative physicochemical model of soot formation. The Penn State accomplishments during the past three-year period are The AeroChem ion-reaction mechanism was run with a flame code, and the computational results indicate that the formation of polycyclic aromatic hydrocarbons, the precursors to soot, via the ionic reaction pathway is slower than via the pathway involving neutral species A computer code for modeling large species and soot particle formation and growth was developed Our neutral reaction mechanism was updated and tested and a detailed computer simulation of soot particle nucleation and growth in laminar premixed flames was successfully performed using our updated neutral reaction mechanism -- for the first time soot particle inception could be modeled from first principles, starting with fuel decomposition and going all the way to predicting, in quantitative agreement with experiment, soot particle properties.
- Physical Chemistry
- Computer Programming and Software
- Combustion and Ignition