Developing simplified models of combustion chemistry by simulation with detailed chemical kinetics models
Simulations with detailed chemical kinetics mechanisms were used to develop simplified models for the oxidation of simple fuels, with emphasis on methane. The first simplification was based on the observation that the concentrations of several radical species were in steady state so that they formed a ''radical pool'' where the concentrations of pool species track one another. During the induction period these concentrations grow exponentially. Simulations showed that as concentrations grow, non-linear terms due to specific reaction steps bring the entire radical pool to steady state and that thereafter the radical pool concentration is determined by the temperature. Simulations also show that all reactions with the same initial reactant concentrations reach the same steady state regardless of initial temperature or initial radical concentration. Because the rate of heat release is a function of the radical pool concentration, the rate of temperature increase during this steady state is a function only of temperature with initial reactant concentrations as parameters. A model based on these simplifications reproduces much of the behavior of the detailed kinetics model in simulations of explosions and flames. 24 refs., 2 figs.
- Research Organization:
- Lawrence Livermore National Lab., CA (USA)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 5698028
- Report Number(s):
- UCRL-93614; CONF-860729-2; ON: DE86008381
- Resource Relation:
- Conference: Summer computer simulation conference, Reno, NV, USA, 28 Jul 1986; Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COMBUSTION
COMPUTERIZED SIMULATION
FLAMES
METHANE
OXIDATION
ALGORITHMS
COMBUSTION KINETICS
FUEL-AIR RATIO
MATHEMATICAL MODELS
RADICALS
ALKANES
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
HYDROCARBONS
KINETICS
MATHEMATICAL LOGIC
ORGANIC COMPOUNDS
REACTION KINETICS
SIMULATION
THERMOCHEMICAL PROCESSES
400800* - Combustion
Pyrolysis
& High-Temperature Chemistry