Experimental and Kinetic Modeling Study of Laminar Burning Velocities of Cyclopentanone and Its Binary Mixtures with Ethanol and n-Propanol

Zhang, Kuiwen; Capriolo, Gianluca; Kim, Gihun; Almansour, Bader; Terracciano, Anthony C.; Vasu, Subith S.; Pitz, William J.; Konnov, Alexander A.

doi:10.1021/acs.energyfuels.0c01565

Title: Experimental and Kinetic Modeling Study of Laminar Burning Velocities of Cyclopentanone and Its Binary Mixtures with Ethanol and n-Propanol

Journal Article · Wed Jul 29 00:00:00 EDT 2020 · Energy and Fuels

DOI:https://doi.org/10.1021/acs.energyfuels.0c01565· OSTI ID:1762903

^[1]; Capriolo, Gianluca ^[2]; Kim, Gihun ^[3]; Almansour, Bader ^[4]; Terracciano, Anthony C. ^[3];

^[3];

^[1];

^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Lund Univ. (Sweden)
Univ. of Central Florida, Orlando, FL (United States)
The Public Authority for Applied Education and Training, Shuwaikh (Kuwait)

Cyclopentanone is a promising biofuel that can enable more efficient engine operation and increase the fuel economy of the light duty fleet over current and planned technology developments. While the ignition of cyclopentanone has been investigated in detail, more studies on the laminar burning velocities of cyclopentanone are called for. In this work, the laminar burning velocities of cyclopentanone (C₅H₈O) have been measured using the heat flux and spherical flame methods at 1 atm, equivalence ratios from 0.7 to 1.6, and initial temperatures of 328, 353, and 428 K. To further investigate the relationship between the molecular structure and laminar burning velocity, identical experiments were also performed for binary mixtures of cyclopentanone with ethanol and n-propanol at 1:1 (mol). The consistency between the experimental data sets obtained in this work and literature data sets has been evaluated. Here, a recently published mechanism of cyclopentanone was used for simulation after adopting the submechanism of n-propanol. Good agreement has been seen between experimental and simulated results for all flames. To qualitatively explain the characteristics of the laminar burning velocity of cyclopentanone and the differences with those of ethanol and n-propanol, sensitivity analysis and reaction pathway analysis have been performed to compare the chemistry of the fuels under flame conditions, which revealed how the molecular structure of cyclopentanone could affect its laminar burning velocity. Compared to ethanol and n-propanol, cyclopentanone does not have primary carbon atoms in its molecule, leading to lower production of methyl radicals. Meanwhile, the carbonyl group in the cyclopentanone molecule is mostly released as CO in the decomposition of multiple intermediates accompanied by the production of unsaturated C₂ and C₄ species, especially C₂H₄ and C₂H₃. Both features contribute to the high laminar burning velocity of cyclopentanone.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); Swedish Research Council (SRC)

Grant/Contract Number:: AC52-07NA27344; EE0007984; 2015-04042

OSTI ID:: 1762903

Report Number(s):: LLNL-JRNL-813061; 1020926

Journal Information:: Energy and Fuels, Vol. 34, Issue 9; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (33)

The production of myco-diesel hydrocarbons and their derivatives by the endophytic fungus Gliocladium roseum (NRRL 50072) Strobel, G. A.; Knighton, B.; Kluck, K. Microbiology, Vol. 154, Issue 11 https://doi.org/10.1099/mic.0.2008/022186-0	journal	November 2008
The influence of temperature on the yields of compounds existing in bio-oils obtained from biomass samples via pyrolysis Demirbas, Ayhan Fuel Processing Technology, Vol. 88, Issue 6 https://doi.org/10.1016/j.fuproc.2007.01.010	journal	June 2007
Bio-Ketones: Autoignition Characteristics and Their Potential as Fuels for HCCI Engines Yang, Yi; Dec, John E. SAE International Journal of Fuels and Lubricants, Vol. 6, Issue 3 https://doi.org/10.4271/2013-01-2627	journal	April 2013
Laminar flame characteristics of cyclopentanone at elevated temperatures Bao, Xiuchao; Jiang, Yizhou; Xu, Hongming Applied Energy, Vol. 195 https://doi.org/10.1016/j.apenergy.2017.03.031	journal	June 2017
Turbulent burning rates of gasoline components, Part 1 – Effect of fuel structure of C6 hydrocarbons Burluka, A. A.; Gaughan, R. G.; Griffiths, J. F. Fuel, Vol. 167 https://doi.org/10.1016/j.fuel.2015.11.020	journal	March 2016
Top Ten Blendstocks For Turbocharged Gasoline Engines: Bioblendstocks With Potential to Deliver the for Highest Engine Efficiency Gaspar, Daniel; West, Brian https://doi.org/10.2172/1567705	report	September 2019
A kinetic investigation of the gas-phase reactions of hydroxyl radicals with cyclic ketones and diones: mechanistic insights Dagaut, Philippe; Wallington, Timothy J.; Liu, Renzhang The Journal of Physical Chemistry, Vol. 92, Issue 15 https://doi.org/10.1021/j100326a026	journal	July 1988
Computational Kinetic Study for the Unimolecular Decomposition of Cyclopentanone: KINETIC STUDY FOR THE UNIMOLECULAR DECOMPOSITION OF CYCLOPENTANONE Zaras, Aristotelis M.; Thion, Sebastien; Dagaut, Philippe International Journal of Chemical Kinetics, Vol. 47, Issue 7 https://doi.org/10.1002/kin.20921	journal	April 2015
Toward the Development of a Fundamentally Based Chemical Model for Cyclopentanone: High-Pressure-Limit Rate Constants for H Atom Abstraction and Fuel Radical Decomposition Zhou, Chong-Wen; Simmie, John M.; Pitz, William J. The Journal of Physical Chemistry A, Vol. 120, Issue 36 https://doi.org/10.1021/acs.jpca.6b03994	journal	August 2016
Experimental and Detailed Kinetic Modeling Study of Cyclopentanone Oxidation in a Jet-Stirred Reactor at 1 and 10 atm Thion, Sébastien; Togbé, Casimir; Dayma, Guillaume Energy & Fuels, Vol. 31, Issue 3 https://doi.org/10.1021/acs.energyfuels.6b02061	journal	October 2016
An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone Zhang, Kuiwen; Lokachari, Nitin; Ninnemann, Erik Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.06.097	journal	January 2019
High temperature unimolecular decomposition of cyclopentanone Giri, Binod Raj; AlAbbad, Mohammed; Barker, John R. Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.05.076	journal	January 2019
Reaction Pathways, Thermodynamics, and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach Khanniche, Sarah; Green, William H. The Journal of Physical Chemistry A, Vol. 123, Issue 45 https://doi.org/10.1021/acs.jpca.9b05806	journal	September 2019
Cyclic Ketones as Future Fuels: Reactivity with OH Radicals Liu, Dapeng; Giri, Binod Raj; Farooq, Aamir The Journal of Physical Chemistry A, Vol. 123, Issue 20 https://doi.org/10.1021/acs.jpca.9b00691	journal	April 2019
Probing fuel-specific reaction intermediates from laminar premixed flames fueled by two C5 ketones and model interpretations Sun, Wenyu; Tao, Tao; Liao, Handong Proceedings of the Combustion Institute, Vol. 37, Issue 2 https://doi.org/10.1016/j.proci.2018.05.157	journal	January 2019
Measurements of Laminar Flame Velocity for Components of Natural Gas Dirrenberger, Patricia; Le Gall, Hervé; Bounaceur, Roda Energy & Fuels, Vol. 25, Issue 9 https://doi.org/10.1021/ef200707h	journal	September 2011
Laminar premixed flat non-stretched lean flames of hydrogen in air Alekseev, Vladimir A.; Christensen, Moah; Berrocal, Edouard Combustion and Flame, Vol. 162, Issue 10 https://doi.org/10.1016/j.combustflame.2015.07.045	journal	October 2015
Experimental Uncertainties of the Heat Flux Method for Measuring Burning Velocities Alekseev, Vladimir A.; Naucler, Jenny D.; Christensen, Moah Combustion Science and Technology, Vol. 188, Issue 6 https://doi.org/10.1080/00102202.2015.1125348	journal	December 2015
Laser Ignition and Flame Speed Measurements in Oxy-Methane Mixtures Diluted With CO2 Almansour, Bader; Thompson, Luke; Lopez, Joseph Journal of Energy Resources Technology, Vol. 138, Issue 3 https://doi.org/10.1115/1.4031967	journal	December 2015
Laminar Burning Velocity Measurements in DIPK-An Advanced Biofuel Almansour, Bader; Alawadhi, Sami; Vasu, Subith SAE International Journal of Fuels and Lubricants, Vol. 10, Issue 2 https://doi.org/10.4271/2017-01-0863	journal	March 2017
The Effect of Diluent Gases on High-Pressure Laminar Burning Velocity Measurements of an Advanced Biofuel Ketone Almansour, Bader; Kim, Gihun; Vasu, Subith SAE International Journal of Fuels and Lubricants, Vol. 11, Issue 4 https://doi.org/10.4271/2018-01-0921	journal	February 2018
Co-optima fuels combustion: A comprehensive experimental investigation of prenol isomers Ninnemann, Erik; Kim, Gihun; Laich, Andrew Fuel, Vol. 254 https://doi.org/10.1016/j.fuel.2019.115630	journal	October 2019
Measurements of the laminar burning velocity for mixtures of methanol and air from a constant-volume vessel using a multizone model Saeed, Khizer; Stone, C. R. Combustion and Flame, Vol. 139, Issue 1-2 https://doi.org/10.1016/j.combustflame.2004.08.008	journal	October 2004
Laminar burning speed measurement of premixed n-decane/air mixtures using spherically expanding flames at high temperatures and pressures Moghaddas, Ali; Eisazadeh-Far, Kian; Metghalchi, Hameed Combustion and Flame, Vol. 159, Issue 4 https://doi.org/10.1016/j.combustflame.2011.12.005	journal	April 2012
Measurement of Laminar Burning Speeds and Investigation of Flame Stability of Acetylene (C2H2)/Air Mixtures Rokni, Emad; Moghaddas, Ali; Askari, Omid ASME 2014 8th International Conference on Energy Sustainability collocated with the ASME 2014 12th International Conference on Fuel Cell Science, Engineering and Technology, Volume 2: Economic, Environmental, and Policy Aspects of Alternate Energy; Fuels and Infrastructure, Biofuels and Energy Storage; High Performance Buildings; Solar Buildings, Including Solar Climate Control/Heating/Cooling; Sustainable Cities and Communities, Including Transportation; Thermofluid Analysis of Energy Systems, Including Exergy and Thermoeconomics https://doi.org/10.1115/ES2014-6448	conference	October 2014
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene Li, Yang; Zhou, Chong-Wen; Somers, Kieran P. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.05.052	journal	January 2017
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
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
Laminar flame speeds of C5 to C8 n-alkanes at elevated pressures: Experimental determination, fuel similarity, and stretch sensitivity Kelley, A. P.; Smallbone, A. J.; Zhu, D. L. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.06.074	journal	January 2011
Laminar flame speeds, non-premixed stagnation ignition, and reduced mechanisms in the oxidation of iso-octane Kelley, A. P.; Liu, W.; Xin, Y. X. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.058	journal	January 2011
Alternative Fuels for Spark-Ignition Engines: Mixing Rules for the Laminar Burning Velocity of Gasoline–Alcohol Blends Sileghem, Louis; Vancoillie, Jeroen; Demuynck, Joachim Energy & Fuels, Vol. 26, Issue 8 https://doi.org/10.1021/ef300393h	journal	July 2012
Laminar burning velocities of primary reference fuels and simple alcohols Sileghem, L.; Alekseev, V. A.; Vancoillie, J. Fuel, Vol. 115 https://doi.org/10.1016/j.fuel.2013.07.004	journal	January 2014
A comprehensive review of measurements and data analysis of laminar burning velocities for various fuel+air mixtures Konnov, Alexander A.; Mohammad, Akram; Kishore, Velamati Ratna Progress in Energy and Combustion Science, Vol. 68 https://doi.org/10.1016/j.pecs.2018.05.003	journal	September 2018

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Title: Experimental and Kinetic Modeling Study of Laminar Burning Velocities of Cyclopentanone and Its Binary Mixtures with Ethanol and n-Propanol

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