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In this work, an efficient and unified combustion model is introduced to simulate the flame propagation, diffusion-controlled combustion, and chemically-driven ignition in both SI and CI engine operation. The unified model is constructed upon a G-equation model which addresses the premixed flame propagation. The concept of the Livengood-Wu integral is used with tabulated ignition delay data to account for the chemical kinetics which is responsible for the spontaneous ignition of fuel-air mixture. A set of rigorously defined operations are used to couple the evolution of the G scalar field and the Livengood-Wu integral. The diffusion-controlled combustion is simulated equivalent to applying the Burke-Schumann limit. The combined model is tested in the simulation of the premixed SI combustion in a constant volume chamber, as well as the CI combustion in a conventional small bore diesel engine.

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.

In the new combustion strategies such as RCCI and dual-fuel combustion, the diesel pilot injection plays a pivotal role as it determines the ignition characteristics of the mixture and ultimately the combustion and emission performance. In this regard, equivalence ratio distribution resulted from the pilot injection becomes very important. In this work, computation study is carried out using KIVA-3V to simulate the engine compression stroke from intake valve close (IVC) to close to TDC so as to investigate the impact of piston geometry, injection start timing and flow initialization on the equivalence ratio distribution from a pilot injection in HSDI engine.