Understanding fundamental effects of biofuel structure on ignition and physical fuel properties

Ahmed, Sheikh; Lockwood, Katherine; Miller, Jacob H.; Huq, Nabila; Luecke, Jon; Labbe, Nicole; Foust, Thomas

doi:10.1016/j.fuel.2023.129999

Title: Understanding fundamental effects of biofuel structure on ignition and physical fuel properties

Journal Article · 01 November 2023 · Fuel

DOI: https://doi.org/10.1016/j.fuel.2023.129999 · OSTI ID:2228669

Ahmed, Sheikh ^[1];

^[2];

^[1];

^[1]; Labbe, Nicole ^[2];

^[1]

National Renewable Energy Laboratory (NREL), Golden, CO (United States)
University of Colorado, Boulder, CO (United States)

The development of biochemicals and biofuels with advantaged properties of higher combustion efficiency at lower emission levels can be aided by a priori prediction of critical global characteristics based on molecular structure. Existing predictive techniques are incomplete for comprehensive ignition and physical fuel property prediction. Here this investigation focuses on filling this knowledge gap by developing a priori prediction techniques for predicting important ignition as well as physical fuel properties of promising advantaged biofuels. We demonstrate the utility of this a priori prediction technique on saturated (≤C₅) alcohols, both linear and branched in nature by correlating their molecular structure with both important ignition and physical properties of the fuels. This work utilizes a semi-automated method of predicting ignition characteristics via accurate fundamental-based calculations of the fuel radical cascades that govern low-temperature combustion. This numerical methodology is supported by the relevant fuel ignition delay time (IDT) and research octane number (RON) data experimentally measured by the Advanced Fuel Ignition Delay Analyzer (AFIDA). Phyiscal fuel property trends are also analyzed by correlating the molecular structure of the fuel to its physical characteristics. Based on their molecular structure, recommendations are made on an a priori method for selecting biofuels that have advantaged properties for the selected fuel application. Lastly, the utility of this investigation is extended beyond the subset of alcohols considered by analyzing the IDT trends of i-Pentanol and n-Hexanol, revealing the fidelity of the novel kinetic modelling approach and the accuracy of the predicted trends in this study.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); US Department of Defense (DoD); National Science Foundation (NSF)

Grant/Contract Number:: AC36-08GO28308; EE0007983

OSTI ID:: 2228669

Report Number(s):: NREL/JA--5100-87346; MainId:88121; UUID:e12aa006-b471-428d-8e1f-5693efb3a191; MainAdminID:71203

Journal Information:: Fuel, Journal Name: Fuel Journal Issue: Part B Vol. 358; ISSN 0016-2361

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (33)

The influence of n -butanol blending on the ignition delay times of gasoline and its surrogate at high pressures Agbro, Edirin; Tomlin, Alison S.; Lawes, Malcolm Fuel, Vol. 187 https://doi.org/10.1016/j.fuel.2016.09.052	journal	January 2017
High temperature ignition delay times of C5 primary alcohols Tang, Chenglong; Wei, Liangjie; Man, Xingjia Combustion and Flame, Vol. 160, Issue 3 https://doi.org/10.1016/j.combustflame.2012.11.018	journal	March 2013
Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates Battin-Leclerc, F. Progress in Energy and Combustion Science, Vol. 34, Issue 4 https://doi.org/10.1016/j.pecs.2007.10.002	journal	August 2008
Kinetics of elementary reactions in low-temperature autoignition chemistry Zádor, Judit; Taatjes, Craig A.; Fernandes, Ravi X. Progress in Energy and Combustion Science, Vol. 37, Issue 4 https://doi.org/10.1016/j.pecs.2010.06.006	journal	August 2011
A Shock Tube Study of n - and iso- Propanol Ignition Johnson, Michael V.; Goldsborough, S. Scott; Serinyel, Zeynep Energy & Fuels, Vol. 23, Issue 12 https://doi.org/10.1021/ef900726j	journal	December 2009
Cetane Number Determination by Advanced Fuel Ignition Delay Analysis in a New Constant Volume Combustion Chamber Seidenspinner, Philipp; Härtl, Martin; Wilharm, Thomas SAE 2015 World Congress & Exhibition, SAE Technical Paper Series https://doi.org/10.4271/2015-01-0798	conference	April 2015
Influence of functional groups on low-temperature combustion chemistry of biofuels Rotavera, Brandon; Taatjes, Craig A. Progress in Energy and Combustion Science, Vol. 86 https://doi.org/10.1016/j.pecs.2021.100925	journal	September 2021
Alcohol combustion chemistry Sarathy, S. Mani; Oßwald, Patrick; Hansen, Nils Progress in Energy and Combustion Science, Vol. 44 https://doi.org/10.1016/j.pecs.2014.04.003	journal	October 2014
Influence of oxygenation in cyclic hydrocarbons on chain-termination reactions from R + O2: tetrahydropyran and cyclohexane Rotavera, Brandon; Savee, John D.; Antonov, Ivan O. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.05.020	journal	January 2017
A Kinetic Modelling Study of Alcohols Operating Regimes in a HCCI Engine Pelucchi, Matteo; Bissoli, Mattia; Rizzo, Cristina SAE International Journal of Engines, Vol. 10, Issue 5 https://doi.org/10.4271/2017-24-0077	journal	February 2017
Supercritical Methanol Solvolysis and Catalysis for the Conversion of Delignified Woody Biomass into Light Alcohol Gasoline Bioblendstock Nguyen, Hannah; Huq, Nabila A.; Stück, Daniela Advanced Sustainable Systems, Vol. 6, Issue 4 https://doi.org/10.1002/adsu.202100310	journal	January 2022
Ab initio total atomization energies of small molecules — towards the basis set limit Martin, Jan M. L. Chemical Physics Letters, Vol. 259, Issue 5-6 https://doi.org/10.1016/0009-2614(96)00898-6	journal	September 1996
Combustion of n -C ₃ –C ₆ Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation Pelucchi, M.; Namysl, S.; Ranzi, E. Energy & Fuels, Vol. 34, Issue 11 https://doi.org/10.1021/acs.energyfuels.0c02251	journal	October 2020
From the Multiple-Well Master Equation to Phenomenological Rate Coefficients: Reactions on a C ₃ H ₄ Potential Energy Surface Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 107, Issue 15 https://doi.org/10.1021/jp0221082	journal	April 2003
Heat of Vaporization Measurements for Ethanol Blends Up To 50 Volume Percent in Several Hydrocarbon Blendstocks and Implications for Knock in SI Engines Chupka, Gina M.; Christensen, Earl; Fouts, Lisa SAE International Journal of Fuels and Lubricants, Vol. 8, Issue 2 https://doi.org/10.4271/2015-01-0763	journal	April 2015
Shock tube investigations of ignition delays of n-butanol at elevated pressures between 770 and 1250K Heufer, K. A.; Fernandes, R. X.; Olivier, H. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.06.052	journal	January 2011
High-pressure pyrolysis and oxidation of ethanol Hashemi, Hamid; Christensen, Jakob M.; Glarborg, Peter Fuel, Vol. 218 https://doi.org/10.1016/j.fuel.2017.12.085	journal	April 2018
Development of Isopentanol Reaction Mechanism Reproducing Autoignition Character at High and Low Temperatures Tsujimura, Taku; Pitz, William J.; Gillespie, Fiona Energy & Fuels, Vol. 26, Issue 8 https://doi.org/10.1021/ef300879k	journal	July 2012
Comparative High Temperature Shock Tube Ignition of C1−C4 Primary Alcohols Noorani, Khalid Emilio; Akih-Kumgeh, Benjamin; Bergthorson, Jeffrey M. Energy & Fuels, Vol. 24, Issue 11 https://doi.org/10.1021/ef1009692	journal	November 2010
An experimental and modeling study of n -octanol combustion Cai, Liming; Uygun, Yasar; Togbé, Casimir Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.088	journal	January 2015
Experimental and Modeling Study of n-Butanol Oxidation at High Temperature Zhang, Jiaxiang; Wei, Liangjie; Man, Xingjia Energy & Fuels, Vol. 26, Issue 6 https://doi.org/10.1021/ef3005042	journal	June 2012
KinBot: Automated stationary point search on potential energy surfaces Van de Vijver, Ruben; Zádor, Judit Computer Physics Communications, Vol. 248 https://doi.org/10.1016/j.cpc.2019.106947	journal	March 2020
Advances in predictive chemistry enable a multi-scale rational design approach for biofuels with advantaged properties Lockwood, Katherine S.; Ahmed, Sheikh F.; Huq, Nabila A. Sustainable Energy & Fuels, Vol. 6, Issue 23 https://doi.org/10.1039/D2SE00773H	journal	January 2022
Rapid prediction of fuel research octane number and octane sensitivity using the AFIDA constant-volume combustion chamber Luecke, Jon; Zigler, Bradley T. Fuel, Vol. 301 https://doi.org/10.1016/j.fuel.2021.120969	journal	October 2021
Experimental and modeling study of C2–C4 alcohol autoignition at intermediate temperature conditions Cheng, Song; Kang, Dongil; Goldsborough, S. Scott Proceedings of the Combustion Institute https://doi.org/10.1016/j.proci.2020.08.005	journal	September 2020
Directly measuring reaction kinetics of ˙QOOH – a crucial but elusive intermediate in hydrocarbon autoignition Zádor, Judit; Huang, Haifeng; Welz, Oliver Physical Chemistry Chemical Physics, Vol. 15, Issue 26 https://doi.org/10.1039/c3cp51185e	journal	January 2013
An improved detailed chemical kinetic model for C3-C4 linear and iso-alcohols and their blends with gasoline at engine-relevant conditions Saggese, Chiara; Thomas, Charlotte M.; Wagnon, Scott W. Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.07.023	journal	January 2021
Co-Optimization of Fuels & Engines: Properties of Co-Optima Core Research Gasolines McCormick, Robert L.; Fouts, Lisa A.; Fioroni, Gina M. https://doi.org/10.2172/1467176 NREL/TP--5400-71341	report	August 2018
An experimental and kinetic modeling study of n-propanol and i-propanol ignition at high temperatures Man, Xingjia; Tang, Chenglong; Zhang, Jiaxiang Combustion and Flame, Vol. 161, Issue 3 https://doi.org/10.1016/j.combustflame.2013.08.003	journal	March 2014
A comparison of longer alkane and alcohol ignition including new experimental results for n-pentanol and n-hexanol Heufer, K. A.; Bugler, J.; Curran, H. J. Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.103	journal	January 2013
Experimental and numerical investigation of the Advanced Fuel Ignition Delay Analyzer (AFIDA) constant-volume combustion chamber as a research platform for fuel chemical kinetic mechanism validation Luecke, Jon; Rahimi, Mohammad J.; Zigler, Bradley T. Fuel, Vol. 265 https://doi.org/10.1016/j.fuel.2019.116929	journal	April 2020
Selection Criteria and Screening of Potential Biomass-Derived Streams as Fuel Blendstocks for Advanced Spark-Ignition Engines McCormick, Robert L.; Fioroni, Gina; Fouts, Lisa SAE International Journal of Fuels and Lubricants, Vol. 10, Issue 2 https://doi.org/10.4271/2017-01-0868	journal	March 2017
A detailed chemical kinetic modeling, ignition delay time and jet-stirred reactor study of methanol oxidation Burke, Ultan; Metcalfe, Wayne K.; Burke, Sinead M. Combustion and Flame, Vol. 165 https://doi.org/10.1016/j.combustflame.2015.11.004	journal	March 2016

Similar Records

Fuel Property Characterization and Prediction

Conference · 2019 · OSTI ID:1547258

Fioroni, Gina M; Zigler, Bradley T; Luecke, Jon H; +5 more

Understanding how chemical structure affects ignition-delay-time $\phi$-sensitivity

Journal Article · 2020 · Combustion and Flame · OSTI ID:1755685

Messerly, Richard A.; Luecke, Jon H.; St. John, Peter C.; +5 more

Validation of Octane Hyperboosting Phenomenon in Prenol and Structurally Related Olefinic Alcohols

Journal Article · 2023 · Fuel · OSTI ID:1993813

Landera, Alexander; Monroe, Eric; Myllenbeck, Nicholas R; +7 more

Related Subjects

09 BIOMASS FUELS
33 ADVANCED PROPULSION SYSTEMS
advantaged biofuel
alcohol biofuels
chemical kinetics
fuel property first
fuel radicals
ignition delay

Title: Understanding fundamental effects of biofuel structure on ignition and physical fuel properties

Citation Formats

References (33)

Similar Records

Related Subjects