Efficient Oxidative Decomposition of Jet-Fuel exo-Tetrahydrodicyclopentadiene (JP-10) by Aluminum Nanoparticles in a Catalytic Microreactor: An Online Vacuum Ultraviolet Photoionization Study

Biswas, Souvick; Paul, Dababrata; Dias, Nureshan; Lu, Wenchao; Ahmed, Musahid; Pantoya, Michelle L.; Kaiser, Ralf I.

doi:10.1021/acs.jpca.3c08125

Efficient Oxidative Decomposition of Jet-Fuel exo-Tetrahydrodicyclopentadiene (JP-10) by Aluminum Nanoparticles in a Catalytic Microreactor: An Online Vacuum Ultraviolet Photoionization Study

Journal Article · Tue Feb 20 23:00:00 EST 2024 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.3c08125· OSTI ID:2332878

Biswas, Souvick ^[1]; Paul, Dababrata ^[2]; Dias, Nureshan ^[3]; ^[3]; ^[3]; ^[4]; ^[2]

University of Hawai’i at Manoa, Honolulu, HI (United States); Lawrence Berkeley National Laboratory
University of Hawai’i at Manoa, Honolulu, HI (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Texas Tech University, Lubbock, TX (United States)

The oxidation of gas-phase exo-tetrahydrodicyclopentadiene (JP-10, C₁₀H₁₆) over aluminum nanoparticles (AlNP) has been explored between a temperature range of 300 and 1250 K with a novel chemical microreactor. The results are compared with those obtained from chemical microreactor studies of helium-seeded JP-10 and of helium–oxygen-seeded JP-10 without AlNP to gauge the effects of molecular oxygen and AlNP, respectively. Vacuum ultraviolet (VUV) photoionization mass spectrometry reveals that oxidative decomposition of JP-10 in the presence of AlNP is lowered by 350 and 200 K with and without AlNP, respectively, in comparison with pyrolysis of the fuel. Overall, 63 nascent gas-phase products are identified through photoionization efficiency (PIE) curves; these can be categorized as oxygenated molecules and their radicals as well as closed-shell hydrocarbons along with hydrocarbon radicals. Quantitative branching ratios of the products reveal diminishing yields of oxidized species and enhanced branching ratios of hydrocarbon species with the increase in temperature. While in the low-temperature regime (300–1000 K), AlNP solely acts as an efficient heat transfer medium, in the higher-temperature regime (1000–1250 K), chemical reactivity is triggered, facilitating the primary decomposition of the parent JP-10 molecule. Furthermore, this enhanced reactivity of AlNP could plausibly be linked to the exposed reactive surface of the aluminum (Al) core generated upon the rupture of the alumina shell material above the melting point of the metal (Al).

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); United States Office of Naval Research (ONR)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2332878

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 9 Vol. 128; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (64)

Valence Ionization Energies of Hydrocarbons Bieri, Gerhard; Burger, Fritz; Heilbronner, Edgar Helvetica Chimica Acta, Vol. 60, Issue 7 https://doi.org/10.1002/hlca.19770600714	journal	November 1977
Evaluating Missile Fuels Osmont, Antoine; Gökalp, Iskender; Catoire, Laurent Propellants, Explosives, Pyrotechnics, Vol. 31, Issue 5 https://doi.org/10.1002/prep.200600043	journal	October 2006
Laser ignition and combustion characteristics of Al/JP-10 nanofluid droplet Chen, Bing Hong; Liu, Jian Zhong; Li, He Ping Journal of Thermal Analysis and Calorimetry, Vol. 135, Issue 2 https://doi.org/10.1007/s10973-018-7393-6	journal	May 2018
Ignition and combustion characteristics and agglomerate evolution mechanism of aluminum in nAl/JP-10 nanofluid fuel Liu, Jian Zhong; Chen, Bing Hong; Wu, Ting Ting Journal of Thermal Analysis and Calorimetry, Vol. 137, Issue 4 https://doi.org/10.1007/s10973-019-08039-5	journal	January 2019
Synthesis of aluminum nanoparticles as additive to enhance ignition and combustion of high energy density fuels E., Xiu-Tian-Feng; Zhang, Lei; Wang, Fang Frontiers of Chemical Science and Engineering, Vol. 12, Issue 3 https://doi.org/10.1007/s11705-018-1702-2	journal	September 2018
Performance characteristics of a scramjet engine using JP-10 fuel containing aluminum nanoparticles Jin, Yushu; Dou, Suyi; Yang, Qingchun Acta Astronautica, Vol. 185 https://doi.org/10.1016/j.actaastro.2021.04.044	journal	August 2021
Effects of aluminum powder additives on deflagration and detonation performance of JP-10/DEE mixed fuel under weak and strong ignition conditions Jing, Qi; Wang, Dan; Shi, Congling Applied Energy, Vol. 331 https://doi.org/10.1016/j.apenergy.2022.120477	journal	February 2023
Influence of oxidizing conditions on the condensation of aluminum oxide nanoparticles: Insights from atomistic modeling Förster, Georg Daniel; Calvo, Florent Applied Surface Science, Vol. 512 https://doi.org/10.1016/j.apsusc.2020.145440	journal	May 2020
Hydration of alumina (Al2O3) toward advancing aluminum particles for energy generation applications Malek, Mahmuda Ishrat; Wu, Chi-Chin; Walck, Scott D. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 652 https://doi.org/10.1016/j.colsurfa.2022.129740	journal	November 2022
Effect of oxide shell growth on nano-aluminum thermite propagation rates Gesner, Jeffrey; Pantoya, Michelle L.; Levitas, Valery I. Combustion and Flame, Vol. 159, Issue 11 https://doi.org/10.1016/j.combustflame.2012.06.002	journal	November 2012
Autoignition and combustion characteristics of heptane droplets with the addition of aluminium nanoparticles at elevated temperatures Javed, Irfan; Baek, Seung Wook; Waheed, Khalid Combustion and Flame, Vol. 162, Issue 1 https://doi.org/10.1016/j.combustflame.2014.07.015	journal	January 2015
JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation Gao, Connie W.; Vandeputte, Aäron G.; Yee, Nathan W. Combustion and Flame, Vol. 162, Issue 8 https://doi.org/10.1016/j.combustflame.2015.02.010	journal	August 2015
Plasma surface treatment of aluminum nanoparticles for energetic material applications Miller, Kelsea K.; Gottfried, Jennifer L.; Walck, Scott D. Combustion and Flame, Vol. 206 https://doi.org/10.1016/j.combustflame.2019.04.042	journal	August 2019
A vacuum ultraviolet photoionization study on oxidation of JP-10 (exo-Tetrahydrodicyclopentadiene) Zhao, Long; Chen, Weiye; Su, Huaijiang Chemical Physics Letters, Vol. 754 https://doi.org/10.1016/j.cplett.2020.137490	journal	September 2020
Effects of acetonitrile-assisted ball-milled aluminum nanoparticles on the ignition of acoustically levitated exo-tetrahydrodicyclopentadiene (JP-10) droplets Brotton, Stephen J.; Malek, Marc J.; Anderson, Scott L. Chemical Physics Letters, Vol. 754 https://doi.org/10.1016/j.cplett.2020.137679	journal	September 2020
Evaluation of detonation characteristics of aluminum/JP-10/air mixtures at stoichiometric concentrations Liu, Lijuan; Zhang, Qi; Shen, Shilei Fuel, Vol. 169 https://doi.org/10.1016/j.fuel.2015.11.090	journal	April 2016
Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation Zhang, Yi Ran; van Duin, Adri C. T.; Luo, Kai H. Fuel, Vol. 234 https://doi.org/10.1016/j.fuel.2018.06.119	journal	December 2018
Thermal cracking of JP-10: Kinetics and product distribution Nageswara Rao, P.; Kunzru, Deepak Journal of Analytical and Applied Pyrolysis, Vol. 76, Issue 1-2 https://doi.org/10.1016/j.jaap.2005.10.003	journal	June 2006
Metal-based reactive nanomaterials Dreizin, Edward L. Progress in Energy and Combustion Science, Vol. 35, Issue 2 https://doi.org/10.1016/j.pecs.2008.09.001	journal	April 2009
Aluminum particle reactivity as a function of alumina shell structure: Amorphous versus crystalline Walzel, Renita K.; Levitas, Valery I.; Pantoya, Michelle L. Powder Technology, Vol. 374 https://doi.org/10.1016/j.powtec.2020.06.084	journal	September 2020
Metal particle combustion and nanotechnology Yetter, Richard A.; Risha, Grant A.; Son, Steven F. Proceedings of the Combustion Institute, Vol. 32, Issue 2 https://doi.org/10.1016/j.proci.2008.08.013	journal	January 2009
An aerosol rapid compression machine for studying energetic-nanoparticle-enhanced combustion of liquid fuels Allen, Casey; Mittal, Gaurav; Sung, Chih-Jen Proceedings of the Combustion Institute, Vol. 33, Issue 2 https://doi.org/10.1016/j.proci.2010.06.007	journal	January 2011
The influence of alumina passivation on nano-Al/Teflon reactions Pantoya, Michelle L.; Dean, Steven W. Thermochimica Acta, Vol. 493, Issue 1-2 https://doi.org/10.1016/j.tca.2009.03.018	journal	September 2009
Reduced Chemical Kinetic Reaction Mechanism for JP-10-Air Combustion Zettervall, N. Energy & Fuels, Vol. 34, Issue 12 https://doi.org/10.1021/acs.energyfuels.0c02971	journal	November 2020
Al-Nanoparticle-Containing Nanofluid Fuel: Synthesis, Stability, Properties, and Propulsion Performance E., Xiu-tian-feng; Pan, Lun; Wang, Fang Industrial & Engineering Chemistry Research, Vol. 55, Issue 10 https://doi.org/10.1021/acs.iecr.6b00043	journal	March 2016
Valence Photoionization and Autoionization of the Formyl Radical Savee, John D.; Sztáray, Bálint; Welz, Oliver The Journal of Physical Chemistry A, Vol. 125, Issue 18 https://doi.org/10.1021/acs.jpca.1c01775	journal	April 2021
A Theoretical Study of Pyrolysis of exo -Tetrahydrodicyclopentadiene and Its Primary and Secondary Unimolecular Decomposition Products Morozov, Alexander N.; Mebel, Alexander M.; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 122, Issue 22 https://doi.org/10.1021/acs.jpca.8b02934	journal	May 2018
Effects of Size and Prestressing of Aluminum Particles on the Oxidation of Levitated exo-Tetrahydrodicyclopentadiene Droplets Lucas, Michael; Brotton, Stephen J.; Min, Ahreum The Journal of Physical Chemistry A, Vol. 124, Issue 8 https://doi.org/10.1021/acs.jpca.9b10697	journal	February 2020
Ignition and Combustion of Hydrocarbon Fuels Enhanced by Aluminum Nanoparticle Additives: Insights from Reactive Molecular Dynamics Simulations Wu, Bao; Wu, FengChao; Wang, Pei The Journal of Physical Chemistry C, Vol. 125, Issue 21 https://doi.org/10.1021/acs.jpcc.1c01435	journal	May 2021
Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field Hong, Sungwook; van Duin, Adri C. T. The Journal of Physical Chemistry C, Vol. 119, Issue 31 https://doi.org/10.1021/acs.jpcc.5b04650	journal	July 2015
Examining Hydroxyl–Alumina Bonding toward Aluminum Nanoparticle Reactivity Padhye, Richa; McCollum, Jena; Korzeniewski, Carol The Journal of Physical Chemistry C, Vol. 119, Issue 47 https://doi.org/10.1021/acs.jpcc.5b08408	journal	November 2015
Counterintuitive Catalytic Reactivity of the Aluminum Oxide “Passivation” Shell of Aluminum Nanoparticles Facilitating the Thermal Decomposition of exo-Tetrahydrodicyclopentadiene (JP-10) Biswas, Souvick; Paul, Dababrata; He, Chao The Journal of Physical Chemistry Letters, Vol. 14, Issue 41 https://doi.org/10.1021/acs.jpclett.3c02532	journal	October 2023
Oxidation of Levitated exo-Tetrahydrodicyclopentadiene Droplets Doped with Aluminum Nanoparticles Lucas, Michael; Brotton, Stephen J.; Min, Ahreum The Journal of Physical Chemistry Letters, Vol. 10, Issue 19 https://doi.org/10.1021/acs.jpclett.9b02241	journal	September 2019
Adsorption and Diffusion of Oxygen on Pure and Partially Oxidized Metal Surfaces in Ultrahigh Resolution Kanhaiya, Krishan; Heinz, Hendrik Nano Letters, Vol. 22, Issue 13 https://doi.org/10.1021/acs.nanolett.2c00490	journal	June 2022
Molecular Combustion Properties of Nanoscale Aluminum and Its Energetic Composites: A Short Review Patel, Vinay Kumar; Joshi, Amit; Kumar, Sanjeev ACS Omega, Vol. 6, Issue 1 https://doi.org/10.1021/acsomega.0c03387	journal	December 2020
Lean Premixed Gasoline/Oxygen Flame Studied with Tunable Synchrotron Vacuum UV Photoionization Huang, Chaoqun; Wei, Lixia; Yang, Bin Energy & Fuels, Vol. 20, Issue 4 https://doi.org/10.1021/ef0601465	journal	July 2006
Experimental and Modeling Study on the Thermal Decomposition of Jet Propellant-10 Vandewiele, Nick M.; Magoon, Gregory R.; Van Geem, Kevin M. Energy & Fuels, Vol. 28, Issue 8 https://doi.org/10.1021/ef500936m	journal	July 2014
Recent Developments in High-Energy Density Liquid Hydrocarbon Fuels Chung, H. S.; Chen, C. S. H.; Kremer, R. A. Energy & Fuels, Vol. 13, Issue 3 https://doi.org/10.1021/ef980195k	journal	May 1999
Thermal Stability and Isomerization Mechanism of exo -Tetrahydrodicyclopentadiene: Experimental Study and Molecular Modeling Park, Sun Hee; Kwon, Cheong Hoon; Kim, Joongyeon Industrial & Engineering Chemistry Research, Vol. 49, Issue 18 https://doi.org/10.1021/ie100065m	journal	September 2010
Thermal Cracking of JP-10 under Pressure Xing, Yan; Fang, Wenjun; Xie, Wenjie Industrial & Engineering Chemistry Research, Vol. 47, Issue 24 https://doi.org/10.1021/ie801128f	journal	December 2008
Photoionization of 1-Alkenylperoxy and Alkylperoxy Radicals and a General Rule for the Stability of Their Cations Meloni, Giovanni; Selby, Talitha M.; Goulay, Fabien Journal of the American Chemical Society, Vol. 129, Issue 45 https://doi.org/10.1021/ja075130n	journal	November 2007
Exotic Reaction Dynamics in the Gas-Phase Preparation of Anthracene (C₁₄H₁₀) via Spiroaromatic Radical Transients in the Indenyl–Cyclopentadienyl Radical–Radical Reaction He, Chao; Kaiser, Ralf I.; Lu, Wenchao Journal of the American Chemical Society, Vol. 145, Issue 5 https://doi.org/10.1021/jacs.2c12045	journal	January 2023
Primary Mechanism of the Thermal Decomposition of Tricyclodecane Herbinet, Olivier; Sirjean, Baptiste; Bounaceur, Roda The Journal of Physical Chemistry A, Vol. 110, Issue 39 https://doi.org/10.1021/jp0623802	journal	October 2006
Mechanistic Insights into Oxidative Decomposition of exo-Tetrahydrodicyclopentadiene Park, Sun Hee; Kwon, Cheong Hoon; Kim, Joongyeon The Journal of Physical Chemistry C, Vol. 117, Issue 31 https://doi.org/10.1021/jp404730g	journal	July 2013
Toward the Oxidation of the Phenyl Radical and Prevention of PAH Formation in Combustion Systems Parker, Dorian S. N.; Kaiser, Ralf I.; Troy, Tyler P. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/jp509170x	journal	November 2014
Effect of the Alumina Shell on the Melting Temperature Depression for Aluminum Nanoparticles Levitas, Valery I.; Pantoya, Michelle L.; Chauhan, Garima The Journal of Physical Chemistry C, Vol. 113, Issue 32 https://doi.org/10.1021/jp902317m	journal	July 2009
Unconventional excited-state dynamics in the concerted benzyl (C7H7) radical self-reaction to anthracene (C14H10) Kaiser, Ralf. I.; Zhao, Long; Lu, Wenchao Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-28466-7	journal	February 2022
Five-membered ring compounds from the ortho-benzyne + methyl radical reaction under interstellar conditions Bouwman, Jordy; McCabe, Morgan N.; Shingledecker, Christopher N. Nature Astronomy, Vol. 7, Issue 4 https://doi.org/10.1038/s41550-023-01893-2	journal	February 2023
A vacuum ultraviolet photoionization study on high-temperature decomposition of JP-10 (exo-tetrahydrodicyclopentadiene) Zhao, Long; Yang, Tao; Kaiser, Ralf I. Physical Chemistry Chemical Physics, Vol. 19, Issue 24 https://doi.org/10.1039/C7CP01571B	journal	January 2017
Product detection study of the gas-phase oxidation of methylphenyl radicals using synchrotron photoionisation mass spectrometry Prendergast, Matthew B.; Kirk, Benjamin B.; Savee, John D. Physical Chemistry Chemical Physics, Vol. 21, Issue 32 https://doi.org/10.1039/C9CP01935A	journal	January 2019
The ionization energy of the vinyl radical: a Mexican standoff with a happy ending Wu, Xiangkun; Zhou, Xiaoguo; Hemberger, Patrick Physical Chemistry Chemical Physics, Vol. 21, Issue 40 https://doi.org/10.1039/C9CP04493K	journal	January 2019
Unconventional gas-phase preparation of the prototype polycyclic aromatic hydrocarbon naphthalene (C₁₀H₈) via the reaction of benzyl (C₇H₇) and propargyl (C₃H₃) radicals coupled with hydrogen-atom assisted isomerization He, Chao; Kaiser, Ralf I.; Lu, Wenchao Chemical Science, Vol. 14, Issue 20 https://doi.org/10.1039/D3SC00911D	journal	January 2023
Untangling the chemical evolution of Titan's atmosphere and surface–from homogeneous to heterogeneous chemistry Kaiser, Ralf I.; Maksyutenko, Pavlo; Ennis, Courtney Faraday Discussions, Vol. 147 https://doi.org/10.1039/c003599h	journal	January 2010
Direct identification of propargyl radical in combustion flames by vacuum ultraviolet photoionization mass spectrometry Zhang, T.; Tang, X. N.; Lau, K. -C. The Journal of Chemical Physics, Vol. 124, Issue 7 https://doi.org/10.1063/1.2168448	journal	February 2006
Mechanochemical mechanism for fast reaction of metastable intermolecular composites based on dispersion of liquid metal Levitas, Valery I.; Asay, Blaine W.; Son, Steven F. Journal of Applied Physics, Vol. 101, Issue 8, Article No. 083524 https://doi.org/10.1063/1.2720182	journal	April 2007
Melt dispersion versus diffusive oxidation mechanism for aluminum nanoparticles: Critical experiments and controlling parameters Levitas, Valery I.; Pantoya, Michelle L.; Dikici, Birce Applied Physics Letters, Vol. 92, Issue 1 https://doi.org/10.1063/1.2824392	journal	January 2008
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update Hunter, Edward P. L.; Lias, Sharon G. Journal of Physical and Chemical Reference Data, Vol. 27, Issue 3 https://doi.org/10.1063/1.556018	journal	May 1998
Identifying Combustion Intermediates via Tunable Vacuum Ultraviolet Photoionization mass Spectrometry Qi, Fei; McILROY, Andrew Combustion Science and Technology, Vol. 177, Issue 10 https://doi.org/10.1080/00102200590956704	journal	October 2005
Comparison of Thermal Behavior of Regular and Ultra-fine Aluminum Powders (Alex) Made from Plasma Explosion Process Mench, M. M.; Kuo, K. K.; Yeh, C. L. Combustion Science and Technology, Vol. 135, Issue 1-6 https://doi.org/10.1080/00102209808924161	journal	June 1998
Simultaneous Measurement of Thermal Conductivity, Thermal Diffusivity, and Specific Heat of Nanofluids Murshed, S. M. Sohel Heat Transfer Engineering, Vol. 33, Issue 8 https://doi.org/10.1080/01457632.2011.635986	journal	June 2012
Combustion of JP-10-Based Slurry with Nanosized Aluminum Additives Luo, Yu; Xu, Xu; Zou, Ji-Jun Journal of Propulsion and Power, Vol. 32, Issue 5 https://doi.org/10.2514/1.B35969	journal	September 2016
Scramjet Fuels Autoignition Study Colket, Meredith B.; Spadaccini, Louis J. Journal of Propulsion and Power, Vol. 17, Issue 2 https://doi.org/10.2514/2.5744	journal	March 2001
Liquid Fuels and Propellants for Aerospace Propulsion: 1903-2003 Edwards, Tim Journal of Propulsion and Power, Vol. 19, Issue 6 https://doi.org/10.2514/2.6946	journal	November 2003
Endothermic Heat-Sink of Jet Fuels for Scramjet Cooling Huang, He; Spadaccini, Louis; Sobel, David 38th AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit https://doi.org/10.2514/6.2002-3871	conference	July 2002

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