Corrigendum to "C3MechLite: An integrated component library of compact kinetic mechanisms for low-carbon, carbon neutral and zero-carbon fuels" [Combustion and Flame 282 (2025) 114410]

Abstract

The authors regret that the published mechanisms, C3MechCore and C3MechLite, have to be corrected due to inaccurate predictions of transport properties for some species contained in the base detailed mechanism C3MechV4.0. These inaccuracies have now been amended in C3MechCoreV4.0.1 and C3MechLiteV4.0.1 based on C3MechV4.0.1, available at a GitHub repository (https://github.com/C3Mech/C3Mech_reduced). This corrigendum demonstrates their impact on kinetic model predictions presented in the original article. The authors would like to apologize for any inconvenience caused.The chemical kinetic mechanisms C3MechCore and C3MechLite presented in the original paper were derived from the detailed mechanism C3MechV4.0. After the publication of C3MechV4.0, a corrigendum [1] introduced an updated version of the detailed mechanism, designated C3MechV4.0.1, in which inaccuracies in the transport property predictions were corrected through revisions to the Lennard-Jones transport parameters of several important species. As these updates led to changes in certain predicted combustion properties, including laminar flame speeds, a limited number of reaction rate constants in the core chemistry were also adjusted to restore agreement with experimental targets, as documented in detail in the C3MechV4.0 corrigendum [1].The effects of the updated transport properties and reaction rate constants on the predictive performance of C3MechCoreV4.0.1 and C3MechLiteV4.0.1 were assessed together with C3MechV4.0.1. Comparisons are presented between results obtained using C3MechV4.0, C3MechV4.0.1, C3MechCoreV4.0.1, and C3MechLiteV4.0.1.Yuki Murakami: Writing – original draft, Validation, Methodology, Investigation, Formal analysis, Data curation, Conceptualization. Quan-De Wang: Writing – original draft, Validation, Methodology, Investigation, Formal analysis, Data curation, Conceptualization. Shuaishuai Liu: Validation, Investigation, Formal analysis. Yuxiang Zhu: Validation, Formal analysis, Data curation. Pengzhi Wang: Validation, Formal analysis, Data curation. Luna Pratali Maffei: Validation, Formal analysis, Data curation. Raymond Langer: Validation, Formal analysis, Data curation. Tiziano Faravelli: Validation, Supervision, Formal analysis, Data curation. Heinz Pitsch: Validation, Supervision, Formal analysis, Data curation. Stephen J Klippenstein: Validation, Formal analysis, Data curation. Jeff Bergthorson: Formal analysis, Data curation. Gilles Bourque: Writing – original draft, Validation, Investigation, Formal analysis, Data curation, Conceptualization. Scott Wagnon: Investigation, Formal analysis. Kelly Senecal: Resources, Funding acquisition, Formal analysis, Conceptualization. Henry Curran: Writing – review & editing, Supervision, Resources, Project administration, Investigation, Funding acquisition, Formal analysis, Conceptualization.The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.Supplementary material associated with this article can be found, in the online version, at doi:10.1016/j.combustflame.2026.114912.Image, application 1Image, application 2 Given that C3MechCore and C3MechLite inherit both kinetic and transport data from the parent mechanism, it is necessary to assess whether the updates introduced in C3MechV4.0.1 have any impact on the predictive performance of these reduced mechanisms. In the present corrigendum, the updated transport properties, and reaction rate constants from C3MechV4.0.1 are implemented in C3MechCore and C3MechLite, hereafter referred to as C3MechCoreV4.0.1 and C3MechLiteV4.0.1, respectively. The version number corresponds to the one for the base detailed mechanism. To improve the prediction of laminar flame speeds for mixtures diluted with He, the reaction rate constant for CḢ3 + Ḣ (+He) = CH4 (+He) is treated separately from that for CḢ3 + Ḣ (+M) = CH4 (+M). As a result, C3MechCoreV4.0.1 and C3MechLiteV4.0.1 contain 118 species and 1006 reactions, and 61 species and 519 reactions, respectively. The predictive performances of these updated reduced mechanisms are re-evaluated using the same validation targets and conditions as those employed in the original study.The updates lead to modest changes in the predicted ignition delay times (Figs. 1, 4, 7–10), laminar flame speeds (Fig. 6), and speciation profiles (Figs. 3 and 11) when comparing C3MechV4.0 with C3MechV4.0.1. The predictions obtained with C3MechCoreV4.0.1 and C3MechLiteV4.0.1 are nearly identical to those from C3MechV4.0.1 or remain within the predefined error limits associated with the mechanism reduction. The most sensitive reactions remain unchanged before and after the updates, as illustrated in Figs. 2 and 5. For H2/CO mixtures containing 25–75 % CO, the predictions of laminar flame speeds are improved in C3MechV4.0.1 for the cases shown in Fig. 6, and the results obtained using C3MechCoreV4.0.1 and C3MechLiteV4.0.1 remain within the expected reduction-related uncertainties. Overall, these results confirm that the impact of the updates is generally small and does not alter the qualitative trends or the level of agreement with experimental measurements reported in the original study. The complete validation results are provided in the Supplementary Material (SM-a). As summarized in Table 1, a quantitative comparison using the curve-matching (CM) analysis further supports these conclusions. The mean CM scores obtained for C3MechV4.0 and C3MechV4.0.1 are nearly identical, while the corresponding scores for C3MechCoreV4.0.1 and C3MechLiteV4.0.1 are as high as C3MechCore and C3MechLite presented in the original version. The values in parentheses indicate the change in the mean CM scores from the original version.