Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)
Name
c7cp07058f.pdf
Size
4.37 MB
Format
Adobe PDF
Checksum (MD5)
58b3dc0243a4f538cba1a23c6fb67e4f
Author(s)
Zhang, Peng
Filip, Sorin V.
Hetrick, Casey E.
Yang, Bin
Yee, Nathan Wa-Wai
Green Jr, William H
Date Issued
January 2018
Journal
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Citation
Zhang, Peng et al. “Modeling Study of the Anti-Knock Tendency of Substituted Phenols as Additives: An Application of the Reaction Mechanism Generator (RMG).” Physical Chemistry Chemical Physics 20, 16 (2018): 10637–10649 © 2018 Royal Society of Chemistry
Version
Final published version
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 27428 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.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Creative Commons Attribution 4.0 International License
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1039/C7CP07058F
