Modeling electron beam irradiation of methane

Gu, Weiyao; Dibble, Theodore S.

doi:10.1002/kin.21555

Title: Modeling electron beam irradiation of methane

Journal Article · 05 January 2022 · International Journal of Chemical Kinetics

DOI: https://doi.org/10.1002/kin.21555 · OSTI ID:1976354

Gu, Weiyao ^[1];

^[2]

State University of New York (SUNY), Syracuse, NY (United States); OSTI
State University of New York (SUNY), Syracuse, NY (United States)

We built a chemical kinetic model for the electron beam irradiation of methane and report simulation results with dose rates ranging from 2 to 200 kGy s^-1 at 298 K and 1 atm pressure. The model contains 92 species and 778 gas-phase reactions. We report the time evolution of concentrations of stable products (including H₂, C₂H₆, C₃H₈, C₂H₄, C₃H₆, C₄H₁₀, C₂H₂, and C₃H₄) as well as some radicals and ions. Here we discuss how yields of products depend on dose rate and how they change during the course of irradiation. To understand the processes controlling product formation, we quantify the extent to which various reactions produce and destroy major products and the key radicals and ions. Normalized sensitivity coefficients are computed for the production of stable products to gain further insight into factors controlling product yields. We were able to reduce the mechanism to 63 species and 331 reactions while incurring less than 5% error in the final concentrations of stable products.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Gas Technology Institute, Des Plaines, IL (United States); State University of New York (SUNY), Syracuse, NY (United States)

Sponsoring Organization:: USDOE; USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0029787

OSTI ID:: 1976354

Journal Information:: International Journal of Chemical Kinetics, Journal Name: International Journal of Chemical Kinetics Journal Issue: 4 Vol. 54; ISSN 0538-8066

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

References (31)

Effect of Argon or Helium on the CO ₂ Conversion in a Dielectric Barrier Discharge: Effect of argon or helium on the CO2 conversion in a dielectric barrier discharge Ramakers, Marleen; Michielsen, Inne; Aerts, Robby Plasma Processes and Polymers, Vol. 12, Issue 8 https://doi.org/10.1002/ppap.201400213	journal	February 2015
Towards a Consistent Chemical Kinetic Model of Electron Beam Irradiation of Humid Air Schmitt, Karen L.; Murray, D. M.; Dibble, Theodore S. Plasma Chemistry and Plasma Processing, Vol. 29, Issue 5 https://doi.org/10.1007/s11090-009-9186-y	journal	July 2009
Kinetics of the reactions H + C2H4 → C2H5, H + C2H5 → 2CH3 and CH3 + C2H5 → products studied by pulse radiolysis combined with infrared diode laser spectroscopy Sillesen, Alfred; Ratajczak, Emil; Pagsberg, Palle Chemical Physics Letters, Vol. 201, Issue 1-4 https://doi.org/10.1016/0009-2614(93)85052-P	journal	January 1993
Excitation in the radiation chemistry of inorganic gases Willis, C.; Boyd, A. W. International Journal for Radiation Physics and Chemistry, Vol. 8, Issue 1-2 https://doi.org/10.1016/0020-7055(76)90061-9	journal	January 1976
Kinetic study of the catalytic reforming of CH4 with CO2 to syngas over Ni/α-Al2O3 catalyst: The effect of temperature on the reforming mechanism Cui, Yuehua; Zhang, Huidong; Xu, Hengyong Applied Catalysis A: General, Vol. 318 https://doi.org/10.1016/j.apcata.2006.10.044	journal	February 2007
The role of chemistry in the oscillating combustion of hydrocarbons: An experimental and theoretical study Stagni, Alessandro; Song, Yu; Vandewalle, Laurien A. Chemical Engineering Journal, Vol. 385 https://doi.org/10.1016/j.cej.2019.123401	journal	April 2020
Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis Dong, Xiaorui; Ninnemann, Erik; Ranasinghe, Duminda S. Combustion and Flame, Vol. 216 https://doi.org/10.1016/j.combustflame.2020.03.001	journal	June 2020
A new improvement on a chemical kinetic model of primary reference fuel for multi-dimensional CFD simulation Zhen, Xudong; Wang, Yang; Liu, Daming Energy Conversion and Management, Vol. 109 https://doi.org/10.1016/j.enconman.2015.11.061	journal	February 2016
Advances in CO 2 gasification reactivity of biomass char through utilization of radio frequency irradiation Lahijani, Pooya; Mohammadi, Maedeh; Zainal, Zainal Alimuddin Energy, Vol. 93 https://doi.org/10.1016/j.energy.2015.09.092	journal	December 2015
Numerical study of plasma produced ozone assisted combustion in a direct injection spark ignition methanol engine Gong, Changming; Yu, Jiawei; Wang, Kang Energy, Vol. 153 https://doi.org/10.1016/j.energy.2018.04.096	journal	June 2018
High dose rate electron beam irradiation of heavy alkanes in a multi-phase flow system Wang, Kunpeng; Damarla, Harika Rao; Berman, Ilan Clifford Fuel, Vol. 274 https://doi.org/10.1016/j.fuel.2020.117695	journal	August 2020
Effects of hydrogen enrichment on the combustion and emission characteristics of a turbulent jet ignited medium speed natural gas engine: A numerical study Leng, Xianyin; Huang, Haiqi; Ge, Qiqi Fuel, Vol. 290 https://doi.org/10.1016/j.fuel.2020.119966	journal	April 2021
Effect of electron beam irradiation on CO2 reforming of methane over Ni/Al2O3 catalysts Jun, Jin; Kim, Jo-Chun; Shin, Joong-Hyeok Radiation Physics and Chemistry, Vol. 71, Issue 6 https://doi.org/10.1016/j.radphyschem.2003.07.006	journal	December 2004
Industrial applications of electron beam flue gas treatment—From laboratory to the practice Chmielewski, Andrzej G. Radiation Physics and Chemistry, Vol. 76, Issue 8-9 https://doi.org/10.1016/j.radphyschem.2007.02.056	journal	August 2007
Plasma-Based CH ₄ Conversion into Higher Hydrocarbons and H ₂ : Modeling to Reveal the Reaction Mechanisms of Different Plasma Sources Heijkers, Stijn; Aghaei, Maryam; Bogaerts, Annemie The Journal of Physical Chemistry C, Vol. 124, Issue 13 https://doi.org/10.1021/acs.jpcc.0c00082	journal	March 2020
Methane Conversion to Higher Hydrocarbons by UV Irradiation Derk, Alan R.; Funke, Hans H.; Falconer, John L. Industrial & Engineering Chemistry Research, Vol. 47, Issue 17 https://doi.org/10.1021/ie0712840	journal	August 2008
SOME ASPECTS OF THE RADIATION CHEMISTRY OF METHANE ¹ Sieck, L. W.; Johnsen, R. H. The Journal of Physical Chemistry, Vol. 67, Issue 11 https://doi.org/10.1021/j100805a009	journal	November 1963
Formation of acetylene and other two-carbon compounds in methane with electron pulses Cahill, R. W.; Seeler, A. K.; Glass, R. A. The Journal of Physical Chemistry, Vol. 71, Issue 13 https://doi.org/10.1021/j100872a072	journal	December 1967
Energetics, stabilities, and possible structures of CH5+(CH4)n clusters from gas phase study of equilibriums CH5+(CH4)n-1 + CH4 = CH5+(CH4)n for n = 1-5 Hiraoka, Kenzo; Kebarle, Paul Journal of the American Chemical Society, Vol. 97, Issue 15 https://doi.org/10.1021/ja00848a005	journal	July 1975
Experimental and Theoretical Investigations on the Methyl−Methyl Recombination Reaction Wang, Baoshan; Hou, Hua; Yoder, Laurie M. The Journal of Physical Chemistry A, Vol. 107, Issue 51 https://doi.org/10.1021/jp030657h	journal	December 2003
Direct Non-oxidative Methane Conversion by Non-thermal Plasma: Experimental Study Yang, Yun Plasma Chemistry and Plasma Processing, Vol. 23, Issue 2, p. 283-296 https://doi.org/10.1023/A:1022968002315	journal	June 2003
The role of unsaturated products in the radiolysis of methane Hummel, R. W. Discussions of the Faraday Society, Vol. 36 https://doi.org/10.1039/df9633600075	journal	January 1963
Metallic additive manufacturing: state-of-the-art review and prospects Vayre, Benjamin; Vignat, Frédéric; Villeneuve, François Mechanics & Industry, Vol. 13, Issue 2 https://doi.org/10.1051/meca/2012003	journal	January 2012
Evaluated Kinetic Data for Combustion Modeling: Supplement II Baulch, D. L.; Bowman, C. T.; Cobos, C. J. Journal of Physical and Chemical Reference Data, Vol. 34, Issue 3 https://doi.org/10.1063/1.1748524	journal	September 2005
Investigation of industrial-scale carbon dioxide reduction using pulsed electron beams Petrov, G. M.; Apruzese, J. P.; Petrova, Tz. B. Journal of Applied Physics, Vol. 119, Issue 10 https://doi.org/10.1063/1.4943620	journal	March 2016
Splitting of CO ₂ by vibrational excitation in non-equilibrium plasmas: a reaction kinetics model Kozák, Tomáš; Bogaerts, Annemie Plasma Sources Science and Technology, Vol. 23, Issue 4 https://doi.org/10.1088/0963-0252/23/4/045004	journal	June 2014
Review on electron beam based additive manufacturing Negi, Seema; Nambolan, Athul Arun; Kapil, Sajan Rapid Prototyping Journal, Vol. 26, Issue 3 https://doi.org/10.1108/RPJ-07-2019-0182	journal	November 2019
The Estimation of the G -Values for Ionization and Excitation of Ten-Electron Molecules: Methane, Ammonia, and Water Irradiated by 100 keV Electrons Okazaki, Kiyoshi; Sato, Shin; Ohno, Shin-ichi Bulletin of the Chemical Society of Japan, Vol. 49, Issue 1 https://doi.org/10.1246/bcsj.49.174	journal	January 1976
Electron Beam Radiolysis of CH ₄ /CO ₂ Mixtures Arai, Hidehiko; Nagai, Siro; Hatada, Motoyoshi Zeitschrift für Physikalische Chemie, Vol. 131, Issue 1 https://doi.org/10.1524/zpch.1982.131.1.069	journal	January 1982
Pulse radiolysis of methane Rebbert, R. E.; Lias, S. G.; Ausloos, P. Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 77A, Issue 2 https://doi.org/10.6028/jres.077A.017	journal	March 1973
Atropos: specific, sensitive, and speedy trimming of sequencing reads Didion, John P.; Martin, Marcel; Collins, Francis S. PeerJ, Vol. 5 https://doi.org/10.7717/peerj.3720	journal	January 2017

Similar Records

RADICAL AND MOLECULAR REACTION MECHANISMS FOR ($gamma$,n) ACTIVATED C$sup 11$ REACTIONS IN LIQUID CYCLOHEXANE

Technical Report · 1962 · OSTI ID:4722834

Rack, E P; Voigt, A F

Reaction of hydrogen atom with benzene: kinetics and mechanism

Journal Article · 1984 · J. Phys. Chem.; (United States) · OSTI ID:6634536

Nicovich, J M; Ravishankara, A R

Pressure effects on CH{sub 3} and C{sub 2}H{sub 3} cross-radical reactions

Journal Article · 1999 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory · OSTI ID:20001108

Fahr, A; Laufer, A H; Tardy, D C

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Kinetic model
electron beam
irradiation
mechanism reduction
methane

Title: Modeling electron beam irradiation of methane

Citation Formats

References (31)

Similar Records

Related Subjects