Mechanisms of Benzene Formation: Rate Constant Theory from Soot to Jovian Atmospheres

Details Mechanisms of Benzene Formation: Rate Constant Theory from Soot to Jovian Atmospheres Mechanisms of Benzene Formation: Rate Constant Theory from Soot to Jovian Atmospheres

Sep 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006dps....38.1118s&link_type=abstract

American Astronomical Society, DPS meeting #38, #11.18; Bulletin of the American Astronomical Society, Vol. 38, p.498

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Benzene has been detected in the atmospheres of Jupiter and Saturn, and provides an initial species for forming larger condensable aromatics. Concentrations are sensitive to photolytic loss, the formation reaction, and the precursor reactant concentrations. Modelers have examined possible production kinetics, taken from soot combustion kinetics mechanisms. The candidate reactions 2C3H3 → C6H6, C4H3 + C2H2 → C6H4 + H, C4H5 + C2H2 → C6H6 + H all proceed through a series of intermediates, and at various points alternative product channels are available. Since such chemical activation reaction systems are highly temperature and pressure dependent, the combustion and room temperature results must be extrapolated using kinetics rate theory to the low pressures and temperatures relevant to planetary atmospheres. Results of master equation calculations using parameters from established literature potential surfaces will be presented, as will probable production rates based on the recommended rate constants.
Results from applying RRKM theory and master equation calculations to other small hydrocarbon reaction systems important to the formation of mid-size observable hydrocarbons will also be summarized. The C3H5 surface provides a particularly interesting and complex example.
This work is supported by the NASA Outer Planets Research Program.

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