Lawrence Livermore National Laboratory

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.  

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Glaude, P. A., C. Melius, W. J. Pitz, and C. K. Westbrook, “Detailed Chemical Kinetic Reaction Mechanisms for Incineration of Organophosphorus and Fluoro-Organophosphorus Compounds,” Proceedings of the Combustion Institute 29, pp. 2469-2476, 2002, Lawrence Livermore National Laboratory, Livermore, CA, UCRL-JC-146563.