Kinetic Study of the Combustion of Phosphorus Containing Species
The combustion of organophosphorus compounds is of great interest for the incineration of chemical warfare agent and their use in flame inhibition as halon replacement. The thermochemical data of these species and the reactions involved at high temperature are not well known, despite some recent experimental studies. With BAC-MP4 ab initio estimations as a basis and semi-empirical estimations for many new compounds, the thermochemistry of organophosphorus compounds is studied. New group additivity values are proposed for enthalpies of formation at 298K, entropies and heat capacities of species involving pentavalent phosphorus bonded to carbon, hydrogen, oxygen, fluorine, nitrogen and sulfur atoms. The kinetic of unimolecular elimination is investigated by modeling pyrolysis experiments of DEMP, TEP and DIMP. A new combustion mechanism is described and applied to the modeling of DMMP reaction in a H{sub 2}/O{sub 2} flame.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE Office of Defense Programs (DP) (US)
- DOE Contract Number:
- W-7405-Eng-48
- OSTI ID:
- 791455
- Report Number(s):
- UCRL-JC-135070; TRN: US200303%%56
- Resource Relation:
- Conference: 1999 Fall Meeting of the Western State Section of the Combustion Institute, Irvine, CA (US), 10/25/1999--10/26/1999; Other Information: PBD: 22 Oct 1999
- Country of Publication:
- United States
- Language:
- English
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