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The motivation of the present work was to understand the mechanism by which alcohols produce less aromatic species in their combustion process than an equal amount of hydrocarbon with similar molecular structure does. Due to its numerous advantages over short-chain alcohols, butanol has been considered very promising in soot reduction. Excluding the influence of spray, vaporization and mixing process in engine cases, an adiabatic constant-pressure reactor model was applied to investigate the effect of butanol additives on aromatic species, which are known to be soot precursors, in fuel-rich butane flames. To keep the carbon flux constant, 5% and 10% oxygen by mass of the fuel were added to butane using butanol additive, respectively. Based on the soot reduction effects proposed in literature, effects on temperature, key radical concentrations and the carbon removal from the pathway to aromatic species were considered to identify the major mechanism of reduction in aromatic species.

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.

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.