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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.

With the development of advanced ABE fermentation technology, the volumetric percentage of acetone, butanol and ethanol in the bio-solvents can be precisely controlled. To seek for an optimized volumetric ratio for ABE-diesel blends, the previous work in our team has experimentally investigated and analyzed the combustion features of ABE-diesel blends with different volumetric ratio (A: B: E: 6:3:1; 3:6:1; 0:10:0, vol. %) in a constant volume chamber. It was found that an increased amount of acetone would lead to a significant advancement of combustion phasing whereas butanol would compensate the advancing effect. Both spray dynamic and chemistry reaction dynamic are of great importance in explaining the unique combustion characteristic of ABE-diesel blend. In this study, a semi-detailed chemical mechanism is constructed and used to model ABE-diesel spray combustion in a constant volume chamber.

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.