Computer Modeling of Soot Formation Comparing Free Radical and Ionic Mechanisms
Final rept. 1 Oct 1987-30 Sep 1990
AEROCHEM RESEARCH LABS INC PRINCETON NJ
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A collaborative effort among AeroChem Research Laboratories Inc., Pennsylvania State University, and Iowa State University has been pursued to compare the relative importance of the free radical and the ionic mechanisms of soot formation. A detailed ionic reaction mechanism was developed the rate coefficients were obtained from the literature or estimated ambipolar diffusion and ion-electron recombination coefficients were calculated and thermodynamic data for the ions were either compiled from the literature or calculated. Computer runs were made at Penn State using our ionic mechanism to simulate the well documented sooting acetyleneoxygenargon flat flame at a pressure of 2.67 kPa and a linear flow rate of 50 cms. The calculated peak ion concentrations was consistent with experimental peak concentrations, but the calculated ion profiles appeared much earlier in time and decayed very rapidly compared to the experimental ion profiles. This was suspected to be dependent upon the calculated neutral species profiles from the free radical mechanism for small neutrals, which are required to form chemiions.
- Physical Chemistry