Development of expanded and core kinetic models for the gas phase formation of dioxins from chlorinated phenols |
| |
Authors: | Khachatryan L Asatryan R Dellinger Barry |
| |
Affiliation: | Department of Chemistry, Louisiana State University, Choppin Hall 413, Baton Rouge, LA 70803, USA. |
| |
Abstract: | Expanded, 45 reaction, and core, 12 reaction, kinetic models have been developed that account for the major features in the homogeneous formation of polychlorinated dibenzo-p-dioxins (PCDD) from the oxidation of 2,4,6-trichlorophenol (P). The expanded and core schemes provide good agreement between experimental and calculated yields of PCDDs using the CHEMKIN combustion package or the React kinetic program, respectively. Steady-state approximations of the reaction kinetic models including radical-molecule and radical-radical formation pathways of PCDD, as well as oxidative destruction pathways of chlorinated phenoxyl radicals, reveal a competition between reactions of chlorinated phenoxyl radicals with chlorinated phenols, recombination reactions of chlorinated phenoxyl mesomers, and destruction/decomposition of phenoxyl radicals. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|