Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis
Author(s)Dong, Xiaorui; Ninnemann, Erik; Ranasinghe, Duminda S; Laich, Andrew; Greene, Robert; Vasu, Subith S.; Green Jr, William H; ... Show more Show less
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Cyclopentanone (CPO) is a promising biofuel for spark-ignition engines due to its ring strain and high auto-ignition resistance. Understanding CPO decomposition is crucial for building a high-temperature combustion model. Here we present a comprehensive kinetic model for high-temperature pyrolysis of CPO with verified results from high-pressure shock tube (HPST) measurements. The time-histories of carbon monoxide (CO), ethylene (C₂H₄), and CPO absorbances over the temperature range of 1156–1416 K and pressure range of 8.53–10.06 atm were measured during current experiments. A corresponding detailed kinetic model was generated using the Reaction Mechanism Generator (RMG) with dominant unimolecular/radical-involved decomposition pathways from either previous studies or quantum calculations within the current work. The obtained model containing 821 species and 79,859 reactions exhibited a good agreement with the experimental results. In this study, the absorbance ratio between C₂H₄ and CO was used as an important factor to validate models and to prove that radical-involved bimolecular pathways were as significant as unimolecular decomposition of CPO. The rate of production (ROP) analysis showed H radicals play a major role in the decomposition, and the whole decomposition process could be divided into three stages based on the H radical concentration. The insights from present work can be used to generate a better CPO combustion model and help evaluate CPO as an advanced biofuel.
DepartmentMassachusetts Institute of Technology. Department of Chemical Engineering
Combustion and Flame
Dong, Xiaorui et al. "Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis." Combustion and Flame 216 (June 2020): 280-292 © 2020 The Combustion Institute
Author's final manuscript