Experimental and modeling study of the low-temperature oxidation of large alkanes

TL;DR

This study combines experimental and detailed kinetic modeling to analyze the low-temperature oxidation of large alkanes (C10-C16), improving prediction accuracy of ignition and product formation relevant to diesel fuel combustion.

Contribution

It introduces an improved computer-aided kinetic mechanism for large alkane oxidation, accurately modeling experimental data across various reactors and conditions.

Findings

Enhanced prediction of product formation compared to previous models

Successful simulation of experimental data from jet-stirred reactors and shock tubes

Insights into the influence of primary reaction pathways on ignition and products

Abstract

This paper presents an experimental and modeling study of the oxidation of large linear akanes (from C10) representative from diesel fuel from low to intermediate temperature (550-1100 K) including the negative temperature coefficient (NTC) zone. The experimental study has been performed in a jet-stirred reactor at atmospheric pressure for n-decane and a n-decane/n-hexadecane blend. Detailed kinetic mechanisms have been developed using computer-aided generation (EXGAS) with improved rules for writing reactions of primary products. These mechanisms have allowed a correct simulation of the experimental results obtained. Data from the literature for the oxidation of n-decane, in a jet-stirred reactor at 10 bar and in shock tubes, and of n-dodecane in a pressurized flow reactor have also been correctly modeled. A considerable improvement of the prediction of the formation of products is obtained compared to our previous models. Flow rates and sensitivity analyses have been performed in order to better understand the influence of reactions of primary products. A modeling comparison between linear alkanes for C8 to C16 in terms of ignition delay times and the formation of light products is also discussed.