Kinetic modeling of autoignition of higher hydrocarbons: n-heptane, n-octane and iso-octane
In the present paper, the construction of reaction mechanisms for larger fuel molecules is described, drawing heavily on experience and trends established in previous studies of smaller fuel molecules. Sensitivity analysis shows which classes of reaction steps are likely to have the greatest influence on computed results and for which additional experimental information is needed. This process is illustrated for the cases of n-heptane, n-octane, and iso-octane. N-heptane and iso-octane are of interest since they are the reference fuels defining octane number, having octane numbers of 0 and 100, respectively. N-octane is included since it can be compared with n-heptane to illustrate the importance of fuel molecule size with the structure unchanged, and it can be compared with iso-octane to show the influence of molecular structure with molecular size unchanged. Computed results under shock tube and under internal combustion engine conditions will be described to demonstrate how initial pressure, temperature, fuel type, fuel structure, and other important parameters affect the rates of autoignition. These differences will be interpreted in terms of the detailed kinetic reaction mechanism, and strategies for modifying autoignition rates will be discussed. 27 refs., 4 figs., 1 tab.
- Research Organization:
- Lawrence Livermore National Lab., CA (USA)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 5338128
- Report Number(s):
- UCRL-95143; CONF-8608106-1; ON: DE86015086
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400301 -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
ALKANES
CHEMICAL REACTION KINETICS
COMBUSTION KINETICS
HEPTANE
HYDROCARBONS
IGNITION
KINETICS
MOLECULAR STRUCTURE
OCTANE
ORGANIC COMPOUNDS
PRESSURE EFFECTS
REACTION KINETICS
SENSITIVITY ANALYSIS
SIZE
TEMPERATURE EFFECTS