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Issue 16, 2018

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)

Supplementary files

Article information


Submitted
16 Oct 2017
Accepted
02 Jan 2018
First published
02 Jan 2018

This article is Open Access

Phys. Chem. Chem. Phys., 2018,20, 10637-10649
Article type
Paper

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, 20, 10637 DOI: 10.1039/C7CP07058F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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