Science and Technology

n-Heptane, Detailed Mechanism, Version 2

A detailed chemical kinetic mechanism has been developed and used to study the oxidation of n-heptane in flow reactors, shock tubes and rapid compression machines. Over the series of experiments numerically investigated, the initial pressure ranged from 1 to 42 atm, the temperature from 550 to 1700 K, the equivalence ratio from 0.3 to 1.5, and nitrogen-argon dilution from 70 to 99 percent. The combination of ignition delay time and species composition data provide for a stringent test of the chemical kinetic mechanism. Experimental results from the literature of ignition behind reflected shock waves and in a rapid compression machine were used to develop and validate the reaction mechanism at both low and high temperatures. Additionally, species composition data from a variable pressure flow reactor and a jet-stirred reactor were used to help complement and refine the low temperature portions of the reaction mechanism.

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Reference

Version 2 of the n-heptane mechanism is based on the same reaction rate rules as reported in the iso-octane paper:

Curran, H. J., P. Gaffuri, W. J. Pitz, and C. K. Westbrook, "A Comprehensive Modeling Study of iso-Octane Oxidation," Combustion and Flame 129:253-280 (2002).

Version 2 of the n-heptane mechanism was validated by comparing the model predictions with experimental data reported in:

Curran, H. J., P. Gaffuri, W. J. Pitz, and C. K. Westbrook, "A Comprehensive Modeling Study of n-Heptane Oxidation" Combustion and Flame 114:149-177 (1998).