The reactions of i-butane with CH3 and H were investigated with shock tube experiments (870 K to 1130 K and 140 kPa to 360 kPa). Propene and i-butene, measured with GC/FID and MS, were quantified as characteristic of H-abstraction from the primary and tertiary carbons, respectively. A comprehensive Cantera kinetics model based on JetSurF 2.0 was optimized to these experimental measurements and literature data including early experiments at low temperatures, measurements of the total rate constant, and measurement from ethane for the rate constant for primary carbons using the Method of Uncertainty Minimization using Polynomial Chaos Expansions (MUM-PCE) pioneered by David Sheen and Hai Wang. For both H and CH3, the optimization increased the rate H-abstraction from the tertiary carbon relative to the primary carbon. We combined our primary and tertiary rate constants with previous results from our group on n-butane to get site-specific rate constants for the reaction of H and CH3 with a generic primary, secondary and tertiary carbon.
Combustion Institute Eastern States Spring Meeting
March 4-7, 2018
State College, PA
kinetics, pyrolysis, combustion, modeling, H-abstraction