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Importance of Spin Channels from Radical-Radical Reactions in Hydrogen-Oxygen Combustion Mechanisms at High Temperatures.
Chen, Wenlan; Yang, Qian; Qu, Zexing; Ma, Jianyi; Ren, Haisheng; Li, Xiangyuan.
Afiliación
  • Chen W; School of Chemical Engineering, Sichuan University, Chengdu 610065, China.
  • Yang Q; School of Chemical Engineering, Sichuan University, Chengdu 610065, China.
  • Qu Z; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China.
  • Ma J; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
  • Ren H; School of Chemical Engineering, Sichuan University, Chengdu 610065, China.
  • Li X; Engineering Research Center of Combustion and Cooling for Aerospace Power, Ministry of Education, Sichuan University, Chengdu 610065, China.
J Phys Chem A ; 128(26): 5188-5201, 2024 Jul 04.
Article en En | MEDLINE | ID: mdl-38888890
ABSTRACT
Radical-radical reactions can generate two channels with high and low spins. In this work, ten radical-radical reactions with different spin channels and four radical-molecule reactions in hydrogen-oxygen combustion were systematically investigated from a theoretical perspective. The potential energy surface (PES) of radical-radical reactions reveals that the high- and low-spin states of the reactant are energetically degenerate and the two channels are energetically feasible. The difference in rate constants between the high- and low-spin channels gradually decreases as the temperature increases. Then, the kinetic parameters of the 14 bimolecular reactions in the hydrogen-oxygen mechanism of the University of California, San Diego (UCSD), were replaced to simulate the ignition delay time and laminar flame speed. The simulation results agree well with the available experimental findings, indicating the necessity of considering both high- and low-spin channels for kinetic simulation.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos