TY - JOUR
T1 - Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2-phenylethanol
AU - Etz, Brian D.
AU - Fioroni, Gina M.
AU - Messerly, Richard A.
AU - Rahimi, Mohammad J.
AU - St. John, Peter C.
AU - Robichaud, David J.
AU - Christensen, Earl D.
AU - Beekley, Brian P.
AU - McEnally, Charles S.
AU - Pfefferle, Lisa D.
AU - Xuan, Yuan
AU - Vyas, Shubham
AU - Paton, Robert S.
AU - McCormick, Robert L.
AU - Kim, Seonah
N1 - Funding Information:
A portion of this research was conducted as part of the Co-Optimization of Fuels & Engines (Co-Optima) project sponsored by the U.S. Department of Energy-Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies and Vehicle Technologies Offices (DE-EE0007983). Work at the National Renewable Energy Laboratory was performed under Contract No. DE347AC36-99GO10337. CSM, LDP, and BPB are also supported by the National Science Foundation (NSF) under Grant no. CBET 1604983 . Computer time was provided by the NSF Extreme Science and Engineering Discovery Environment (XSEDE), Grant no. MCB-090159 and by the National Renewable Energy Laboratory Computational Science Center.
PY - 2021
Y1 - 2021
N2 - Yield Sooting Index (YSI) measurements have shown that oxygenated aromatic compounds (OAC) tend to have lower YSI than aromatic hydrocarbon (AHC) compounds. However, this trend is not always true as was observed for the structural isomers 1-phenylethanol (1PE, YSI = 142) and 2-phenylethanol (2PE, YSI = 207), where 2PE contains a YSI more representative of AHC than OAC. Flow reactor experiments and density functional theory (DFT) calculations were performed to examine how oxygen functionality present in 1PE and 2PE alters the reaction pathways leading to the observed difference in soot formation. The proximity of the oxygen functional group to the aromatic ring determines whether the oxygen remains attached to the primary reacting species (for 1PE) or was eliminated early in the combustion sequence (for 2PE). For these alcohols, preservation of the oxygen in the molecule led to further OAC, while loss of the oxygen ledsto AHC and benzyl radical. The direct pathways to AHC and benzyl radical resulted in the higher YSI observed for 2PE.
AB - Yield Sooting Index (YSI) measurements have shown that oxygenated aromatic compounds (OAC) tend to have lower YSI than aromatic hydrocarbon (AHC) compounds. However, this trend is not always true as was observed for the structural isomers 1-phenylethanol (1PE, YSI = 142) and 2-phenylethanol (2PE, YSI = 207), where 2PE contains a YSI more representative of AHC than OAC. Flow reactor experiments and density functional theory (DFT) calculations were performed to examine how oxygen functionality present in 1PE and 2PE alters the reaction pathways leading to the observed difference in soot formation. The proximity of the oxygen functional group to the aromatic ring determines whether the oxygen remains attached to the primary reacting species (for 1PE) or was eliminated early in the combustion sequence (for 2PE). For these alcohols, preservation of the oxygen in the molecule led to further OAC, while loss of the oxygen ledsto AHC and benzyl radical. The direct pathways to AHC and benzyl radical resulted in the higher YSI observed for 2PE.
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U2 - 10.1016/j.proci.2020.06.072
DO - 10.1016/j.proci.2020.06.072
M3 - Conference article
AN - SCOPUS:85089524028
SN - 1540-7489
VL - 38
SP - 1327
EP - 1334
JO - Proceedings of the Combustion Institute
JF - Proceedings of the Combustion Institute
IS - 1
T2 - 38th International Symposium on Combustion, 2021
Y2 - 24 January 2021 through 29 January 2021
ER -