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Technical Paper

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

2016-10-17
2016-01-2238
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.
Technical Paper

Chemical Kinetics Study on Ignition Characteristics of Biodiesel Surrogates

2011-08-30
2011-01-1926
Methyl butanoate (MB) and methyl decanoate (MD) are surrogates for biodiesel fuels. According to computational results with their detailed reaction mechanisms, MB and MD indicate shorter ignition delays than long alkanes such as n-heptane and n-dodecane do at an initial temperature over 1000 K. The high ignitability of these methyl esters was computationally analyzed by means of contribution matrices proposed by some of the authors. Due to the high acidity of an α-H atom in a carbonyl compound, hydroperoxy radicals are generated out of the equilibrium between forward and backward reactions of O₂ addition to methyl ester radicals by the internal transfer of an α-H atom in the initial stage of an ignition process. Some of the hydroperoxy methyl ester radicals can generate OH to activate initial reactions. MB has an efficient CH₃O formation path via CH₃ generated by the β-scission of an MB radical which has a radical site on the α-C atom to the carbonyl group.
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