American Chemical Society
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Automated Generation of a Compact Chemical Kinetic Model for n‑Pentane Combustion

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journal contribution
posted on 2023-12-14, 14:11 authored by Venus Amiri, Rubik Asatryan, Mark Swihart
We have employed automated mechanism generation tools to construct a detailed chemical kinetic model for combustion of n-pentane, as a step toward the generation of compact kinetic models for larger alkanes. Pentane is of particular interest as a prototype for combustion of alkanes and as the smallest paraffin employed as a hybrid rocket fuel, albeit at cryogenic conditions. A reaction mechanism for pentane combustion thus provides a foundation for modeling combustion of extra-large alkanes (paraffins) that are of more practical interest as hybrid rocket fuels, for which manual construction becomes infeasible. Here, an n-pentane combustion kinetic model is developed using the open-source software package Reaction Mechanism Generator (RMG). The model was generated and tested across a range of temperatures (650 to 1350 K) and equivalence ratios (0.5, 1.0, 2.0) at pressures of 1 and 10 atm. Available thermodynamic and kinetic databases were incorporated wherever possible. Predictions using the mechanism were validated against the published laminar burning velocities (Su) and ignition delay times (IDT) of n-pentane. To improve the model performance, a comprehensive analysis, including reaction path and sensitivity analyses of n-pentane oxidation, was performed, leading us to modify the thermochemistry and rate parameters for a few key species and reactions. These were combined as a separate data set, an RMG library, that was then used during mechanism generation. The resulting model predicted IDTs as accurately as the best manually constructed mechanisms, while remaining much more compact. It predicted flame speeds to within 10% of published experimental results. The degree of success of automated mechanism generation for this case suggests that it can be extended to construct reliable and compact models for combustion of larger n-alkanes, particularly when using this mechanism as a seed submodel.