A lumped kinetic model for high-temperature pyrolysis and combustion of 50 surrogate fuel components and their mixtures

A functional-group-based approach to modeling real-fuel combustion chemistry – I: Prediction of stoichiometric parameters for lumped pyrolysis reactions

“…Figure 1 presents the hierarchical data structure and workflow. Data were curated from two sources: 1) experimental pyrolysis speciation data available in the literature, and 2) stoichiometric parameters of lumped reactions in kinetic models developed in a separate work by this group [20]. The original data for neat fuels with their key pyrolysis products were then divided into four chemical classes: n-alkanes, iso-alkanes, cycloalkanes and aromatics, as shown in Fig.…”

“…The datasets of H, C2H4, C3H6 and C4H8 isomers were curated from a lumped mechanism developed in a separate work by this group [20]. Full details on the construction rules of the lumped mechanism can be found in [20].…”

“…The datasets of H, C2H4, C3H6 and C4H8 isomers were curated from a lumped mechanism developed in a separate work by this group [20]. Full details on the construction rules of the lumped mechanism can be found in [20]. USC-Mech II [21] was used as the based mechanism on top of which lumped reactions for neat fuels were added.…”

“…In order to achieve the desired goal, we first develop correlations between functional group parameters and stoichiometric parameters for a wide variety of fuel types. To this end, a database consisting of the yield and/or stoichiometric parameters of key pyrolysis products is constructed for various neat fuels, based on previous pyrolysis data and a lumped kinetic model developed by this group in a separate paper [20]. The neat fuels studied include n-alkanes, iso-alkanes, cycloalkanes and aromatics.…”

Polymeric waste valorization at a crossroads: ten ways to bridge the research on model and complex/real feedstock

“…Valuable and irreplaceable information can be obtained from experimentation with single molecules, such as a fundamental understanding of the underlying kinetic networks, constants, and side reactions. 85 However, simplifying a complex mixture into a "model molecule" is a statement that should not be lightly taken. Going beyond the use of surrogate or model compounds, researchers should also critically study the needed features for such compounds or their mixtures to reproduce the behavior of real feedstock.…”