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Technical Paper

Factors Determining the Octane Number of Alkanes

The relationships between the octane number and the carbon atom number and the molecular structure of alkanes were comprehensively analyzed by using the detailed kinetic model generated by there automatic reaction scheme generation tool, KUCRS [1, 2]. The octane number is an index showing the ignition delay in the engine temperature regime, that is, the engine ignition temperature range. The high octane number is observed in the following two cases; 1 The ignition delay of the low temperature region is large. 2 The ignition delay of the low temperature region is the same, but the transition temperature for NTC (Negative Temperature Coefficient) region is low.
Technical Paper

Reaction Zone Propagation by Spark Discharge in Homogeneous Lean Charge after Low-Temperature Oxidation

The interaction between spark discharge and low-temperature oxidation (LTO) was investigated using an optical compression and expansion machine fueled with n-C7H16 or i-C8H18 for an equivalence ratio of 0.33. Charge pressure was adjusted so that the compression stoke could induce LTO for n-C7H16, but could not lead to high-temperature reactions. A spark was discharged in the field before, during, or after the LTO for n-C7H16 or in the field without LTO for i-C8H18. Reaction zones were induced in the field after the LTO, whereas no reaction zones were induced in the fields before the LTO and without LTO. Local ignitions were induced in the areas surrounding the propagating reaction zones. The reaction zone propagation with the low equivalence ratio must be a different phenomenon from conventional flame propagation. The reaction zones can compress or heat the surrounding areas containing H2O2 and CH2O, and accelerate an H2O2 regeneration loop in the pre-reaction zones.
Technical Paper

Classification of the Reactivity of Alkylperoxy Radicals by Using a Steady-State Analysis

To execute the computational fluid dynamics coupling with fuel chemistry in internal combustion engines, simplified chemical kinetic models which capture the low-temperature oxidation kinetics would be required. A steady-state analysis was applied to see the complicated reaction mechanism of alkylperoxy radicals by assuming the steady state for hydroperoxyalkyl (QOOH) and hydroperoxyalkylperoxy (OOQOOH) radicals. This analysis clearly shows the systematic trend of the reaction rate for the chain-branching and non-branching process of alkylperoxy (ROO) radicals as a function of the chain length and the carbon class. These trends make it possible to classify alkylperoxy radicals by their chemical structures, and suggest a reduced low-temperature oxidation chemistry.
Technical Paper

Chemical Kinetics Based Equations for Ignition Delay Times of Primary Reference Fuels Dependent on Fuel, O2 and Third Body Concentrations and Heat Capacity

The ignition delay times of n-C7H16, i-C8H18, and a blend of them at different fuel, O2 and N2 concentrations were computed using a detailed chemical kinetic mechanism generated by KUCRS. For each fuel, the dependences of ignition delay time on fuel, O2 and third body concentrations and on the heat capacity of a mixture were distilled to establish a power law equation for ignition delay time. For n-C7H16, ignition delay time τhigh without low-temperature oxidation at a high initial temperature between 1000 K and 1200 K was expressed using the scaling exponents for fuel, O2 and third body concentrations and heat capacity of 0.54, 0.29, 0.08, and - 0.38, respectively. Low-temperature oxidation induction time τ1 at a low initial temperature between 600 K and 700 K was expressed using the scaling exponents for fuel, O2 and third body concentrations and heat capacity of 0.03, 0.18, 0.04, and - 0.17, respectively.
Journal Article

Chemical Kinetics Study on Two-Stage Main Heat Release in Ignition Process of Highly Diluted Mixtures

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.
Technical Paper

Reduction of Reaction Mechanism for n-Tridecane Based on Knowledge of Detailed Reaction Paths

n-Tridecane is a low boiling point component of gas oil, and has been used as a single-component fuel for diesel spray and combustion experiments. However, no reduced chemical kinetic mechanisms for n-tridecane have been presented for three-dimensional modeling. A detailed mechanism developed by KUCRS (Knowledge-basing Utilities for Complex Reaction Systems), contains 1493 chemical species and 3641 reactions. Reaction paths during ignition process for n-tridecane in air computed using the detailed mechanism, were analyzed with the equivalence ratio of 0.75 and the initial temperatures of 650 K, 850 K, and 1100 K, which are located in the cool-flame dominant, negative-temperature coefficient, and blue-flame dominant regions, respectively.