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n-Tridecane is a low boiling point component of gas oil, and has been used as a single-component fuel for diesel spray and combustion experiments. However, no reduced chemical kinetic mechanisms for n-tridecane have been presented for three-dimensional modeling. A detailed mechanism developed by KUCRS (Knowledge-basing Utilities for Complex Reaction Systems), contains 1493 chemical species and 3641 reactions. Reaction paths during ignition process for n-tridecane in air computed using the detailed mechanism, were analyzed with the equivalence ratio of 0.75 and the initial temperatures of 650 K, 850 K, and 1100 K, which are located in the cool-flame dominant, negative-temperature coefficient, and blue-flame dominant regions, respectively.

The effects of intake dilution with various dilution gases including nitrogen, argon, and carbon dioxide on low temperature diesel combustion were investigated in a naturally aspirated DI diesel engine to understand the mechanism of the simultaneous reductions in smoke and NOx with ultra-high EGR. NOx almost completely disappears with the intake oxygen concentration diluted below 16% regardless of the kind of dilution gas. Smoke emissions decrease with increased heat capacity of the charged gas due to promotion of mixture homogeneity with longer ignition delays. Intake dilution with the 36% CO2 + 64% Ar mixture which has a similar specific heat capacity as N2 shows lower smoke emissions than with N2. Chemical kinetics analysis shows that carbon dioxide may help to reduce NOx and soot by lowering the reaction temperature as well as by changing the concentrations of some radicals or/and species related to soot and NOx formation.

The thermal cracking and polyaromatic hydrocarbon (PAH) formation processes of dimethyl ether (DME), ethanol, and ethane were investigated with chemical kinetics to determine the soot formation mechanism of oxygenated fuels. The modeling analyzed three processes, an isothermal constant pressure condition, a temperature rising condition under a constant pressure, and an unsteady condition approximating diesel combustion. With the same mole number of oxygen atoms, the DME rich mixtures form much carbon monoxide and methane and very little non-methane HC and PAH, in comparison with ethanol or ethane mixtures. This suggests that the existence of the C-C bond promotes the formation of PAH and soot.

Direct injection of various ignition suppressors, including water, methanol, ethanol, 1-propanol, hydrogen, and methane, was implemented to control ignition timing and expand the operating range in an HCCI engine with induced DME as the main fuel. Ultra-low NOx and smoke-less combustion was realized over a wide operating range. The reaction suppressors reduced the rate of low-temperature oxidation and consequently delayed the onset of high-temperature oxidation. Analysis of the chemical kinetics showed a reduction of OH radical in the premixed charge with the suppressors. Among the ignition suppressors, alcohols had a greater impact on OH radical reduction resulting in stronger ignition suppression. Although water injection caused a greater lowering of the temperature, which also suppressed ignition, the strong chemical effect of radical reduction with methanol injection resulted in the larger impact on suppression of oxidation reaction rates.

The fundamental parameters related to engine combustion and performances, such as, heating value, theoretical air-fuel ratio, adiabatic flame temperature, carbon dioxide (CO2), and nitric oxide (NO) emissions, specific heat and engine thermal efficiency were investigated with computations for a wide range of oxygenated fuels. The computed results showed that almost all of the above combustion-related parameters are closely related to oxygen content in the fuels regardless of the kinds or chemical structures of oxygenated fuels. An interesting finding was that with the increase in oxygen content in the fuels NO emission decreased linearly, and the engine thermal efficiency was almost unchanged below oxygen content of 30 wt-% but gradually decreased above 30 wt-%.