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Title: Shock tube investigation of high-temperature, extremely-rich oxidation of several co-optima biofuels for spark-ignition engines

Journal Article · · Combustion and Flame
ORCiD logo [1];  [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3]
  1. Univ. of Central Florida, Orlando, FL (United States); Univ. of Central Florida, Orlando, FL (United States). Center for Advanced Turbomachinery and Energy Research (CATER)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Univ. of Central Florida, Orlando, FL (United States); Univ. of Central Florida, Orlando, FL (United States). Center for Advanced Turbomachinery and Energy Research (CATER); Univ. of Central Florida, Orlando, FL (United States). College of Optics and Photonics, Center for Research and Education in Optics and Lasers (CREOL)

To reduce the reliance on fossil fuels in the transportation sector and increase combustion efficiency, the Co-Optima initiative from US Department of Energy identified the top 10 biofuels for downsized, boosted, spark-ignition engines. Most of these biofuels have detailed reaction mechanisms available in literature developed based on studies at temperatures lower than 1700 K and an equivalence ratio of less than five. As such, the performance of these detailed mechanisms at high temperature and extremely rich conditions are unknown. It is important to validate kinetic mechanisms at these conditions because they are conducive to soot formation. Prediction of soot by chemical kinetic models relies on the prediction of underlying benchmark species like carbon monoxide and ethylene. In this work, we conduct high temperature (1700–2050 K) and high equivalence ratio(Φ=8.6) oxidation of these biofuels, namely 2,4,4-trimethyl-1-pentene (α-diisobutylene), ethanol, cyclopentanone, methyl acetate, and 2-methylfuran, blended in ethylene behind reflected shock waves at 4–4.7 atm pressure. Carbon monoxide and ethylene time histories are measured simultaneously using a continuous feedback quantum cascade laser near 4.9 µm and a tunable CO2 gas laser at 10.532 nm, respectively. Results show that ethanol blend forms more carbon monoxide than other biofuels and consumes ethylene faster than the biofuel blends in the temperature range considered. Overall, the performance of different mechanisms in literature are evaluated against the experimental results. The novel reaction mechanism ‘the Co-Optima model’, which includes the sub mechanisms for all the biofuels in this study, was found to be the best mechanism for the experimental conditions studied.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office
Grant/Contract Number:
AC52-07NA27344; EE0007984; EE0007982
OSTI ID:
1860771
Report Number(s):
LLNL-JRNL-825654; 1039820
Journal Information:
Combustion and Flame, Vol. 236, Issue N/A; ISSN 0010-2180
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (48)

Top Ten Blendstocks For Turbocharged Gasoline Engines: Bioblendstocks With Potential to Deliver the for Highest Engine Efficiency report September 2019
Fuel-rich n-heptane oxidation: A shock tube and laser absorption study journal November 2017
An experimental and kinetic modeling study of n-propanol and iso-propanol combustion journal January 2010
A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation journal November 2013
Reflected shock-initiated ignition probed via simultaneous lateral and endwall high-speed imaging with a transparent, cylindrical test-section journal February 2021
Shock tube ignition delay times and methane time-histories measurements during excess CO2 diluted oxy-methane combustion journal February 2016
High-pressure shock tube study of ethanol oxidation: Ignition delay time and CO time-history measurements journal February 2020
What fuel properties enable higher thermal efficiency in spark-ignited engines? journal January 2021
Alcohol combustion chemistry journal October 2014
Shock Tube Measurement of the C 2 H 4 + H ⇔ C 2 H 3 + H 2 Rate Constant journal December 2018
Ethanol pyrolysis kinetics using H2O time history measurements behind reflected shock waves journal January 2019
Experimental and Detailed Kinetic Modeling Study of Cyclopentanone Oxidation in a Jet-Stirred Reactor at 1 and 10 atm journal October 2016
Oxidation and pyrolysis of methyl propyl ether journal May 2021
A comprehensive experimental and kinetic modeling study of 1- and 2-pentene journal January 2021
An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone journal January 2019
A high pressure ignition delay time study of 2-methylfuran and tetrahydrofuran in shock tubes journal October 2014
High temperature shock tube experiments and kinetic modeling study of diisopropyl ketone ignition and pyrolysis journal March 2017
An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements journal November 2018
Measurements of Propanal Ignition Delay Times and Species Time Histories Using Shock Tube and Laser Absorption: MEASUREMENTS OF PROPANAL IGNITION DELAY TIMES AND SPECIES TIME HISTORIES journal July 2016
Measuring the effectiveness of high-performance Co-Optima biofuels on suppressing soot formation at high temperature journal February 2020
IR laser absorption diagnostic for C2H4 in shock tube kinetics studies journal January 2012
New reaction classes in the kinetic modeling of low temperature oxidation of n-alkanes journal May 2015
Bio-Ketones: Autoignition Characteristics and Their Potential as Fuels for HCCI Engines journal April 2013
The HITRAN 2008 molecular spectroscopic database journal June 2009
Ignition delay of diisobutylene-containing multicomponent gasoline surrogates: Shock tube measurements and modeling study journal January 2019
Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate journal January 2019
A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation journal January 2013
Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds journal July 1986
Kinetics of the C 2 H 3 + H 2 ⇄ H + C 2 H 4 and CH 3 + H 2 ⇄ H + CH 4 Reactions journal January 1996
A review on FAME production processes journal January 2010
Experiment and theory on methylformate and methylacetate kinetics at high temperatures: Rate constants for H-atom abstraction and thermal decomposition journal July 2012
Highly Selective Decarbonylation of 5-(Hydroxymethyl)furfural in the Presence of Compressed Carbon Dioxide journal June 2011
Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis journal June 2020
Pyrolysis of ethanol: A shock-tube/TOF-MS and modeling study journal January 2015
The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times journal January 2007
Experimental study of the kinetics of ethanol pyrolysis and oxidation behind reflected shock waves and in laminar flames journal January 2015
Pyrolysis and oxidation of methyl acetate in a shock tube: A multi-species time-history study journal January 2017
Comparison of Quantitative In-Cylinder Equivalence Ratio Measurements with CFD Predictions for a Light Duty Low Temperature Combustion Diesel Engine journal January 2012
Experimental and kinetic modeling studies of furan pyrolysis: Fuel decomposition and aromatic ring formation journal October 2017
Influence of functional groups on low-temperature combustion chemistry of biofuels journal September 2021
Shock Tube Study on the Thermal Decomposition of Ethanol journal July 2011
Comparative experimental and modeling study of the low- to moderate-temperature oxidation chemistry of 2,5-dimethylfuran, 2-methylfuran, and furan journal July 2017
Shock tube experiments on the pyrolysis of deuterium-substituted ethylenes journal January 1971
Improved combustion kinetic model and HCCI engine simulations of di-isopropyl ketone ignition journal January 2016
An experimental and computational study of methyl ester decomposition pathways using shock tubes journal January 2009
Ignition delay time and speciation of dibutyl ether at high pressures journal January 2021
Experimental and kinetic modeling study on 2,4,4-trimethyl-1-pentene ignition behind reflected shock waves journal May 2017
DMMP pyrolysis and oxidation studies at high temperature inside a shock tube using laser absorption measurements of CO journal April 2020

Figures / Tables (17)