Evaluated Kinetic Data for Combustion Modelling

Abstract

This compilation contains critically evaluated kinetic data on elementary homogeneous gas phase for use in modelling processes. Data sheets are presented for some 196 Each data sheet sets out relevant data, rate coefficient measurements, an assessment of the reliability of the data, references, and recommended rate parameters. Tables summarizing the preferred rate data are also given. The considered are limited largely to those involved in the of and ethane in air but a few relevant to the chemistry of exhaust gases and to the of aromatic compounds are also included.

Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol

“…[ 15], following an extensive review of the high temperature kinetics data for toluene give k(T)=6.59xl0 "cxp(-7000/T) cm Fig.2, shows the Arrhenius plot of the two measured rate constants and the recommended values by Baulch together with our calculated values. The calculated rate constant is four times slower than the experimental value of Scott et al As can be seen from Fig.2, there is good agreement between the calculated rate constant and the recommended values by Baulch et al, especially at T= 800-l 000 K.…”

“…Reaction of acetaldehyde with the hydroperoxyl radical was found to be important to model the combustion of acetaldehyde in the temperature range of I 000-1700 K in a recent study [ 15]. The only available rate constant for the reaction of acetaldehyde with H0 2 comes from a detailed review by Baulch et al who give k(T) = 2.82 xI 0 12 cxp( -5350 IT) cm 1 molecule-1 s 1 in the temperature range of 600-1000 K. In Fig.3 .…”

H + CD4 Abstraction Reaction Dynamics: Excitation Function and Angular Distributions

“…During the course of an experiment, t and [CD 4 ] are held constant and V can be calculated from the collision energy E. Therefore, the relative cross section is given by and can be determined from a measurement of the ratio [CD 3 ]/ [H] for each collision energy. We accomplish this task by successively scanning over the Q-branch members of the CD 3 2+1 3p z r X0 0 0 REMPI transition and the H-atom 3+1 REMPI transition.…”

“…The reaction H + CH 4 and its isotopic counterparts have been a subject of interest among experimental and theoretical chemists for decades. This reaction represents the simplest reaction occurring at a tetrahedral carbon center, and it is also important in combustion.…”

“…On the basis of earlier trajectory calculations [15][16][17][18] using either reduced-or full-dimensionality surfaces, the H + CD 4 reaction has long been considered to proceed through a rebound mechanism, in which the incident H atom abstracts a D at small impact parameters to give a forward-scattered CD 3 . One recent experiment by Camden, Bechtel, and Zare 13 suggested that a stripping mechanism competes with the rebound mechanism.…”