Assessment of detailed reaction mechanisms for reproduction of ignition delay times of C2–C6 alkenes and acetylene

Abstract

The main aim of the work was to assess the performance of selected detailed reaction mechanisms (DRM) with regard to calculating the ignition delay times (IDTs) of C2–C6 alkenes and acetylene. To carry out the analysis an extensive literature review was done in order to collect ignition delay time data. The data included IDTs obtained with shock tubes only, giving in total 1206 experimental points for acetylene, ethene, propene, 1-,2-, iso-butene, 1-penten and 1-hexene. To minimize the influence of facility effects, only IDTs shorter than 1 ms were taken into account. 15 DRMs were selected with a view to assessing their ability to predict experimental IDTs with Cantera code and constant volume reactor model assumptions. As some research groups provided DRMs that were designed in a hierarchical way, the Pearson linear correlation coefficient was calculated for each group of DRMs to assess whether the results were similar within the group. Newly developed assessment techniques were used to assess the IDT prediction capabilities of the DRMs. Box-whisker plots summarized the statistical dispersion of the applied error function across pressure, temperature and equivalence ratio. Additional heat maps of the error function on pressure–temperature plots provided more insight into the performance of mechanisms and highlighted areas of uncertainty and possible improvement.