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A Theoretical Study of NH 2 Radical Reactions with Propane and Its Kinetic Implications in NH 3 -Propane Blends’ Oxidation

Binod Raj Giri (binod.giri@kaust.edu.sa), Krishna Prasad Shrestha (sthakrish@gmail.com), Tam V.-T. Mai, Sushant Giri, Mohammad Adil, R. Thirumaleswara Naik, Fabian Mauss and Lam Kim Huynh (hklam@hcmiu.edu.vn)
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Binod Raj Giri: Clean Combustion Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia
Krishna Prasad Shrestha: Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Tam V.-T. Mai: Institute of Fundamental and Applied Sciences, Duy Tan University, 06 Tran Nhat Duat, Tan Dinh Ward, District 1, Ho Chi Minh City 70000, Vietnam
Sushant Giri: Clean Combustion Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia
Mohammad Adil: Clean Combustion Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia
R. Thirumaleswara Naik: Clean Combustion Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia
Fabian Mauss: Thermodynamics and Thermal Process Engineering, Brandenburg University of Technology, Siemens-Halske-Ring 8, 03046 Cottbus, Germany
Lam Kim Huynh: School of Chemical and Environmental Engineering, International University, Quarter 6, Linh Trung Ward, Thu Duc City, Ho Chi Minh City 70000, Vietnam

Energies, 2023, vol. 16, issue 16, 1-19

Abstract: The reaction of NH 2 radicals with C 3 H 8 is crucial for understanding the combustion behavior of NH 3 /C 3 H 8 blends. In this study, we investigated the temperature dependence of the rate coefficients for the hydrogen abstraction reactions of C 3 H 8 by NH 2 radicals using high-level theoretical approaches. The potential energy surface was constructed at the CCSD(T)/cc-pV(T, Q)//M06-2X/aug-cc-pVTZ level of theory, and the rate coefficients were computed using conventional transition state theory, incorporating the corrections for quantum tunneling and hindered internal rotors (HIR). The computed rate coefficients showed a strong curvature in the Arrhenius behavior, capturing the experimental literature data well at low temperatures. However, at T > 1500 K, the theory severely overpredicted the experimental data. The available theoretical studies did not align with the experiment at high temperatures, and the possible reasons for this discrepancy are discussed. At 300 K, the reaction of NH 2 with C 3 H 8 predominantly occurs at the secondary C-H site, which accounts for approximately 95% of the total reaction flux. However, the hydrogen abstraction reaction at the primary C-H site becomes the dominant reaction above 1700 K. A composite kinetic model was built, which incorporated the computed rate coefficients for NH 2 + C 3 H 8 reactions. The importance of NH 2 + C 3 H 8 reactions in predicting the combustion behavior of NH 3 /C 3 H 8 blends was demonstrated by kinetic modeling.

Keywords: NH 2; propane; ammonia; kinetics; kinetic modeling (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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