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A numerical model is used to examine the chemical kinetic processes leadING to knocking in spark-ignition internal combustion engines. The construction and validation of the model is described in detail, including low temperature reaction paths involving alkylperoxy radical isomerization. The numerical model is applied to C1 to C7 paraffinic hydrocarbon fuels, and a correlation is developed between the Research Octane Number (RON) and the computed time of ignition for each fuel. Octane number is shown to depend on the rates of OH radical production through isomerization reactions, and factors influencing the rate of isomerization such as fuel molecule size and structure are interpreted in terms of the kinetic model. knock behavior of fuel mixtures is examined, and the manner in which pro-knock and anti-knock additives influence ignition is studied numerically. The kinetics of methyl tert-butyl ether (MTBE) is discussed in particular detail.

Autoignition of the five distinct isomers of hexane is studied experimentally under motored engine conditions and computationally using a detailed chemical kinetic reaction mechanism. Computed and experimental results are compared and used to help understand the chemical factors leading to engine knock in spark-ignited engines and the molecular structure factors contributing to octane rating for hydrocarbon fuels. The kinetic model reproduces observed variations in critical compression ratio with fuel structure, and it also provides intermediate and final product species concentrations in much better agreement with observed results than has been possible previously. In addition, the computed results provide insights into the kinetic origins of fuel octane sensitivity.

A reduced autoignition mechanism for iso-octane has been developed by identifying paths to formation of the stable species measured during motoring knock experiments and eliminating paths to formation of species that were not measured. The resulting mechanism includes low-, intermediate-, and high-temperature reactions and consists of 103 species and 131 reactions. This mechanism differs from detailed models not only in the number of reactions and species, but most importantly, in the nature and rates of the degenerate chain branching reactions. To implement this mechanism, a knock subroutine has been added to a quasidimensional spark ignition engine model that accounts for heat losses, blowby, etc. Thus, errors in the reactivity predictions can be assigned almost exclusively to the kinetics. Numerical predictions of the exhaust composition during motoring knock are compared with experimental measurements as a function of compression ratio for several operating conditions.