Detailed Chemical Kinetic Reaction Mechanisms for Incineration of Organophosphorus and Fluoro-Organophosphorus Compounds
A detailed chemical kinetic reaction mechanism is developed to describe incineration of the chemical warfare nerve agent sarin (GB), based on commonly used principles of bond additivity and hierarchical reaction mechanisms. The mechanism is based on previous kinetic models of organophosphorus compounds such as TMP, DMMP and DIMP that are often used as surrogates to predict incineration of GB. Kinetic models of the three surrogates and GB are then used to predict their consumption in a perfectly stirred reactor fueled by natural gas to simulate incineration of these chemicals. Computed results indicate that DIMP is the only one of these surrogates that adequately describes combustion of GB under comparable conditions. The kinetic pathways responsible for these differences in reactivity are identified and discussed. The most important reaction in GB and DIMP that makes them more reactive than TMP or DMMP is found to be a six-center molecular elimination reaction producing propene.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15007536
- Report Number(s):
- UCRL-JC-146563; TRN: US200419%%72
- Resource Relation:
- Conference: 29th International Symposium on Combustion, Sapporo (JP), 07/21/2002--07/26/2002; Other Information: PBD: 13 Dec 2001
- Country of Publication:
- United States
- Language:
- English
Similar Records
Molecular beam mass-spectrometric study of H{sub 2}/O{sub 2}/Ar flame doped with phosphorus compounds
Detection of gaseous organophosphorus compounds using secondary ion mass spectrometry