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A fuel design concept for an HCCI engine based on chemical kinetics to optimize the heat release profile and achieve robust ignition was proposed, and applied to the design of the optimal methane-based blend. Ignition process chemistry of each single-component of natural gas, methane, ethane, propane, n-butane and isobutane, was analyzed using detailed chemical kinetic computations. Ethane exhibits low ignitability, close to that of methane, when the initial temperature is below 800 K, but higher ignitability, close to those of propane, n-butane and isobutane, when the initial temperature is above 1100 K. Furthermore, ethane shows a higher heat release rate during the late stage of the ignition process. If the early stage of an ignition process takes place during the compression stroke, this kind of heat release profile is desirable in an HCCI engine to reduce cycle-to-cycle variation during the expansion stroke.

Detailed reaction path analyses of DME (dimethyl ether, CH3OCH3) and n-heptane (n-C7H16) were performed computationally with the “contribution matrix” showing the contribution ratios of important elementary reactions to formation or removal of every species or heat release at transient temperatures. It was found that the “H2O2 reaction loop” defined by the authors plays an important role in the initiation of thermal ignition. This is a reaction loop composed of four reactions, H2O2 + M → 2OH + M, OH + CH2O → HCO + H2O, HCO + O2 → HO2 + CO and 2HO2 → H2O2 + O2. The overall reaction is 2CH2O + O2 → 2H2O + 2CO + 473 kJ. This loop begins to be active, when the OH formation by H2O2 + M → 2OH + M becomes dominant against those by cool-flame reactions with NTC's (negative temperature coefficient) at about 950 K. The loop releases a significant amount of heat without consuming H2O2.

Hydrocarbon thermal ignition in internal combustion engines is controlled by the balance of heat release rate by chemical reactions and internal energy formation or removal rate by adiabatic compression or expansion. Heat release rate can be described by a simple “Universal Rule”, that the heat release rate during the thermal ignition preparation period is determined by H2O2 loop composed of four elementary reactions. This rule was validated by sensitivity analysis and response analysis to perturbation of intermediate species concentrations. The rule was applied to clarify several subjects with experimental backgrounds, such as ignition characteristics of higher octane number fuels, an old and well-known knocking model and the influence of H2 addition.

A two-stage combustion is one of the Mitsubishi GDI™ technologies for a quick catalyst warm-up on a cold-start. However, when the combustion is continued for a long time, an increase in the fuel consumption is a considerable problem. To solve the problem, a stratified slight-lean combustion is newly introduced for utilization of catalysis. The stratified mixture with slightly lean overall air-fuel ratio is prepared by the late stage injection during the compression stroke. By optimizing an interval between the injection and the spark timing, the combustion simultaneously supplies substantial CO and surplus O2 to a catalyst while avoiding the soot generation and the fouling of a spark plug. The CO oxidation on the catalyst is utilized to reduce the cold-start emissions. Immediately after the cold-start, the catalyst is preheated for the minimum time to start the CO oxidation by using the two-stage combustion. Following that, the stratified slight-lean combustion is performed.

Gasoline includes various kinds of chemical species. Thus, the reaction model of gasoline components that includes the low-temperature oxidation and ignition reaction is necessary to investigate the method to control the combustion process of the gasoline engine. In this study, a gasoline combustion reaction model including n-paraffin, iso-paraffin, olefin, naphthene, alcohol, ether, and aromatic compound was developed. KUCRS (Knowledge-basing Utilities for Complex Reaction Systems) [1] was modified to produce paraffin, olefin, naphthene, alcohol automatically. Also, the toluene reactions of gasoline surrogate model developed by Sakai et al. [2] including toluene, PRF (Primary Reference Fuel), ethanol, and ETBE (Ethyl-tert-butyl-ether) were modified. The universal rule of the reaction mechanisms and rate constants were clarified by using quantum chemical calculation.