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Some experimental data indicate that an HCCI process of a highly diluted mixture is characterized with a two-stage profile of heat release after the heat release by low-temperature oxidation, and with slow CO oxidation into CO₂ at a low temperature. In the present paper, these characteristics are discussed using a detailed chemical kinetic model of normal heptane, and based on an authors' idea that an ignition process can be divided into five phases. The H₂O₂ loop reactions mainly contribute to heat release in a low-temperature region of the TI (thermal ignition) preparation phase. However, H+O₂+M=HO₂+M becomes the main contributor to heat release in a high-temperature region of the TI preparation phase. H₂O₂ is accumulated during the LTO (low-temperature oxidation) and NTC (negative temperature oxidation) phases, and drives the H₂O₂ loop reactions to increase the temperature during the TI preparation phase.

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.

The ignition characteristics of each component of natural gas and the chemical kinetic factors determining those characteristics were investigated using detailed chemical kinetic calculations. Ethane (C2H6) showed a relatively short ignition delay time with high initial temperature; the heat release profile was slow in the early stage of the ignition process and rapid during the late stage. Furthermore, the ignition delay time of C2H6 showed very low dependence on O2 concentration. In the ignition process of C2H6, HO2 is generated effectively by several reaction paths, and H2O2 is generated from HO2 and accumulated with a higher concentration, which promotes the OH formation rate of H2O2 (+ M) = OH + OH (+ M). The ignition characteristics for C2H6 can be explained by H2O2 decomposition governing OH formation at any initial temperature.

The ignition delay times and heat release profiles of CH4, C2H6, C3H8, i-C4H10, and n-C4H10 and dual-component CH4-based blends with these alkanes in air were determined using a detailed chemical kinetic model. The apparent activation energy of C2H6 in the relationship between initial temperature and ignition delay time is higher than those of the other alkanes because OH formation is dominated by H2O2(+M)=OH+OH(+M) from the beginning over a wide range of initial temperatures. The heat release rate of C2H6 is higher than those of the other alkanes in the late stage of ignition delay time because H2O2 is accumulated with a higher concentration and promotes the OH formation rate of H2O2(+M)=OH+OH(+M). These ignition characteristics are reflected in those of CH4/C2H6.