Kinetic modelling of the oxidation of large aliphatic hydrocarbons using an automatic mechanism generation

Abstract

A mechanism generator code to automatically generate mechanisms for the oxidation of large hydrocarbons has been successfully modified and considerably expanded in this work. The modification was through (1) improvement of the existing rules such as cyclic-ether reactions and aldehyde reactions, (2) inclusion of some additional rules to the code, such as ketone reactions, hydroperoxy cyclic-ether formations and additional reactions of alkenes, (3) inclusion of small oxygenates, produced by the code but not included in the handwritten C(1)-C(4) sub-mechanism yet, to the handwritten C(1)-C(4) sub-mechanism. In order to evaluate mechanisms generated by the code, simulations of observed results in different experimental environments have been carried out. Experimentally derived and numerically predicted ignition delays of n-heptane-air and n-decane-air mixtures in high-pressure shock tubes in a wide range of temperatures, pressures and equivalence ratios agree very well. Concentration profiles of the main products and intermediates of n-heptane and n-decane oxidation in jet-stirred reactors at a wide range of temperatures and equivalence ratios are generally well reproduced. In addition, the ignition delay times of different normal alkanes was numerically studied.

A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane

“…Nehse et al [36] developed detailed kinetic reaction mechanisms for n-decane and n-heptane to simulate intermediate temperature shock tube experiments for both fuels. A recent study [37] demonstrated the capability to generate detailed kinetic mechanisms for alkane fuels of any desired size and illustrated this by analyzing experimental data for n-hexadecane.…”

Penentuan Angka Oktana Bahan Bakar Komersial Dengan Menggunakan Model Kinetika Oksidasi Dan Pembakaran Hidrokarbon Multikomponen

“…Alkana rantai lurus cenderung mudah terbakar, sedangkan alkana rantai beracabang dan senyawa aromatik cenderung sulit terbakar. Senyawa-senyawa yang analog seperti n-pentana, n-heksana, n-heptana, n-oktana, n-nonana dan n-dekana memiliki profil dan waktu tunda ignisi yang hampir sama (Muharam, 2005) pada rasio ekuivalensi dan rentang temperatur dan tekanan awal yang sama. Oleh karena itu, untuk mengetahui karakteristik pembakaran BBK, pengetahuan tentang pembakaran komponen bahan bakar tersebut sangat diperlukan.…”

Prediction of ignition delay time of Liquefied Gas for Vehicle (LGV)

“…The detailed reaction mechanism of LGV was derived from the detailed reaction mechanism for large aliphatic hydrocarbons developed by Muharam [7]. The validation was performed by comparing the calculated results of ignition delay time with the experimental data of ignition delay time for pure propane and pure n-butane.…”