KINETIC MODELING OF THE CH3+C2H2 REACTION DATA WITH SENSITIVITY ANALYSES

Kinetic modeling and sensitivity analyses for the reaction CH3 + C2H2 --> CH3C2H2 (4) have been performed according to the experimental conditions and results of Mandelcorn and Steacie, Garcia Dominguez and Trotman-Dickenson, and Holt and Kerr. The kinetically modeled results show that Mandelcorn and Steacie overestimated the rate constant of reaction (4) whereas Garcia Dominguez and Trotman-Dickenson underestimated it, and that there could be significant uncertainty in the steady-state treated results of Holt and Kerr. Reanalysis of Garcia Dominguez and Trotman-Dickenson's experimental data by kinetic modeling with the proper mechanism gives a more reliable rate constant for reaction (4). The improved rate constant (k(4)) is in good agreement with our theoretically predicted values. (C) 1995 John Wiley & Sons, Inc.