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In the present study, we developed a reduced chemical reaction mechanism consisted of n-heptane and toluene as surrogate fuel species for diesel engine combustion simulation. The LLNL detailed chemical kinetic mechanism for n-heptane was chosen as the base mechanism. A multi-technique reduction methodology was applied, which included directed relation graph with error propagation and sensitivity analysis (DRGEPSA), non-essential reaction elimination, reaction pathway analysis, sensitivity analysis, and reaction rate adjustment. In a similar fashion, a reduced toluene mechanism was also developed. The reduced n-heptane and toluene mechanisms were then combined to form a diesel surrogate mechanism, which consisted of 158 species and 468 reactions. Extensive validations were conducted for the present mechanism with experimental ignition delay in shock tubes and laminar flame speeds under various pressures, temperatures and equivalence ratios related to engine conditions.

To face the challenges of fossil fuel shortage and air pollution problems, there is growing interest in the potential usage of alternative fuels such as bio-ethanol and bio-butanol in internal combustion engines. The literature shows that the acetone in the Acetone-Butanol-Ethanol (ABE) blends plays an important part in improving the combustion performance and emissions, owing to its higher volatility. In order to study the effects of acetone addition into commercial gasoline, this study focuses on the differences in combustion, performance and emission characteristics of a port-injection spark-ignition engine fueled with pure gasoline (G100), ethanol-containing gasoline (E30) and acetone-ethanol-gasoline blends (AE30 at A:E volumetric ratio of 3:1). The tests were conducted at 1200RPM with the default calibration (for gasoline), at 3 bar and 5 bar BMEP under various equivalence ratios.

A multi-step acetone-butanol-ethanol (ABE) phenomenological soot model was proposed and implemented into KIVA-3V Release 2 code. Experiments were conducted in an optical constant volume combustion chamber to investigate the combustion and soot emission characteristics under the conditions of 1000 K initial temperature with various oxygen concentrations (21%, 16%, 11%). Multi-dimensional computational fluid dynamics (CFD) simulations were conducted in conjunction under the same operation conditions. The predicted soot mass traces showed good agreement with experimental data. As ambient oxygen decreased from 21% to 11%, ignition delay retarded and the distribution of temperature became more homogenous. Compared to 21% ambient oxygen, the peak value of total soot mass at 16% oxygen concentration was higher due to the suppressed soot oxidation mechanism.