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Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)

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Abstract

This work presents kinetic modeling efforts to evaluate the anti-knock tendency of several substituted phenols if used as gasoline additives. They are p-cresol, m-cresol, o-cresol, 2,4-xylenol, 2-ethylphenol, and guaiacol. A detailed kinetic model was constructed to predict the ignition of blends of the phenols in n-butane with the help of reaction mechanism generator (RMG), an open-source software package. The resulting model, which has 1465 species and 27 428 reactions, was validated against literature n-butane ignition data in the low-to-intermediate temperature range. To rank the anti-knock tendency of the additives, engine-like simulations were performed in a closed adiabatic homogenous batch reactor with a volume history derived from the pressure profile of a real research octane number (RON) engine test. The ignition timings of the additive blends were compared to that of primary reference fuels (PRFs) to quantitatively predict the anti-knock ability. The model predictions agree well with experimental determinations of the changes in RON induced by the additives. This study explains the chemical mechanism by which methyl-substituted phenols increase RON, and demonstrates how fundamental chemical kinetics can be used to evaluate practical fuel additive performance.

Graphical abstract: Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)

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Publication details

The article was received on 16 Oct 2017, accepted on 02 Jan 2018 and first published on 02 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07058F
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)

    P. Zhang, N. W. Yee, S. V. Filip, C. E. Hetrick, B. Yang and W. H. Green, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP07058F

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