Statistics – Computation
Scientific paper
Oct 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010dps....42.4805s&link_type=abstract
American Astronomical Society, DPS meeting #42, #48.05; Bulletin of the American Astronomical Society, Vol. 42, p.970
Statistics
Computation
Scientific paper
Synthesis of larger molecules in Titan's atmosphere and of astrobiological precursors depends upon reactions of hydrocarbon and nitrogen-containing radicals and molecules at low temperatures and pressures. Master equation / transition state theory calculations are used to provide rate coefficients for modeling this chemistry, often using parameters determined from quantum chemistry computations. Results are presented for the formation of CH3CN, N2H4, and CH3NH2 from radical recombination reactions. Predictions are given for H atom addition reactions with HCN, HCCCN, and other species, including the effects of tunneling. Two more complex chemical activation systems were also studied, C2H3 + HCN → H + C2H3CN or C2H4CN , and NH2 + CH2CN → HCN + CH2NH or NH2CH2CN. Potential addition steps for the growth of alkene/nitrile polymers are also being explored.
Research supported by NASA Outer Planets Research Program.
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