An experimental and numerical study of the high-temperature oxidation of 1,1,1-C[sub 2]H[sub 3]Cl[sub 3]

Journal Article · Fri Jul 01 04:00:00 EDT 1994 · Combustion and Flame; (United States)

DOI:https://doi.org/10.1016/0010-2180(94)90205-4· OSTI ID:7027756

Thomson, M J; Koshland, C P; Sawyer, R F ^[1]; Lucas, D ^[2]; Wu, Y P; Bozzelli, J W ^[3]

---

1. Univ. of California, Berkeley, CA (United States)
2. Lawrence Berkeley Lab., CA (United States). Energy and Environment Div.
3. New Jersey Inst. of Tech., Newark, NJ (United States)

Gaseous 1,1,1-trichloroethane (1,1,1-C[sub 2]H[sub 3]Cl[sub 3]) is injected into the postflame region of a turbulent combustor with equivalence ratios, residence times and temperatures in the range of those encountered in the postflame regions of hazardous waste incinerators. Measured concentrations and are compared with a detailed chemical kinetic mechanism, which is presented with the sources of the reaction rate constants. Each rate is based on literature evaluation of experimental data, or if it is estimated, on fundamental principles of thermochemical kinetics and molecular thermodynamic properties. By basing the mechanism on fundamental principles, its applicability should extend beyond the experimental conditions for which it was developed. The model and the experimental data show reasonable agreement for all temperatures. A study of the important destruction pathways indicates that 1,1,1-C[sub 2]H[sub 3]Cl[sub 3] undergoes unimolecular decomposition to form 1,1,-C[sub 2]H[sub 2]Cl[sub 2]. Reacting with either Cl or OH, the 1,1-C[sub 2]H[sub 2]Cl[sub 2] forms the 1,1-dichlorinated vinyl radical CCl[sub 2]CH. This radical reacts via competing routes CCl[sub 2]CH = C[sub 2]HCl + Cl, CCl[sub 2]CH + O[sub 2] = COCl[sub 2] + HCO, to form chloroacetylene or phosgene.

• OSTI ID: 7027756
• Journal Information: Combustion and Flame; (United States), Journal Name: Combustion and Flame; (United States) Vol. 98:1-2; ISSN CBFMAO; ISSN 0010-2180
• Country of Publication: United States
• Language: English

Related Subjects

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION
320305 -- Energy Conservation
Consumption
& Utilization-- Industrial & Agricultural Processes-- Industrial Waste Management
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
CHLORINATED ALIPHATIC HYDROCARBONS
COMBUSTION KINETICS
DATA
EXPERIMENTAL DATA
HALOGENATED ALIPHATIC HYDROCARBONS
HAZARDOUS MATERIALS
INCINERATORS
INFORMATION
KINETICS
MATERIALS
MATHEMATICAL MODELS
NUMERICAL DATA
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
OXIDATION
REACTION INTERMEDIATES
REACTION KINETICS