AN EXPERIMENTAL AND NUMERICAL STUDY OF THE HIGH-TEMPERATURE OXIDATIONOF 1,1,1-C2H3CL3

Gaseous 1,1,1-trichloroethane (1,1,1-C2H3Cl3) is injected into the pos tflame region of a turbulent combustor with equivalence ratios, reside nce times and temperatures in the range of those encountered in the po stflame regions of hazardous waste incinerators. Measured concentratio ns are compared with a detailed chemical kinetic mechanism, which is p resented with the sources of the reaction rate constants. Each rate is based on literature evaluation of experimental data, or if it is esti mated, on fundamental principles of thermochemical kinetics and molecu lar thermodynamic properties. By basing the mechanism on fundamental p rinciples, its applicability should extend beyond the experimental con ditions for which it was developed. The model and the experimental dat a show reasonable agreement for all temperatures. A study of the impor tant destruction pathways indicates that 1,1,1-C2H3Cl3 undergoes unimo lecular decomposition to form 1,1-C2H2Cl2. Reacting with either Cl or OH, the 1,1-C2H2Cl2 forms the 1,1-dichlorinated vinyl radical CCl2CH. This radical reacts via competing routes CCl2CH = C2HCl + Cl, CCl2CH O2 = COCl2 + HCO, to form chloroacetylene (C2HCl) or phosgene (COCl2) .