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Author:

Zhao, H. (Zhao, H..) | Zhang, Y. (Zhang, Y..) | Huang, Z. (Huang, Z..)

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Scopus SCOPUS

Abstract:

The H-atom abstractions of benzaldehyde by H/Ö/OH/CH3/HO2/O2 are calculated by the RRKM-Master Equation at CCSD(T)/cc-pVTZ//M06-2X/6-311+g(d, p)level to predict reaction rate coefficients. The calculated rate coefficients of benzaldehyde +OH are generally in good agreement with literature measurements. A random sampling method is used to estimate the global uncertainty. A comparison between benzaldehyde and acetaldehyde reveals that their rate coefficients are consistent only in H-abstractions by H and HO2, but conflictive in other reactions, especially in the case of OH attacking. This study theoretically proves the unreasonableness of direct analogy of H-atom abstraction reactions of benzaldehyde from acetaldehyde. © 2022, Journal Press of Tianjin University. All right reserved.

Keyword:

Ab-initio calculation; Benzaldehyde; Reaction rate coefficient of H-atom abstraction; RRKM master equation; Uncertainty analysis

Author Community:

  • [ 1 ] [Zhao H.]State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an, 710049, China
  • [ 2 ] [Zhang Y.]State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an, 710049, China
  • [ 3 ] [Huang Z.]State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an, 710049, China

Reprint Author's Address:

  • Y. Zhang;;State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an, 710049, China;;email: yjzhang_xjtu@xjtu.edu.cn;;

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Source :

Journal of Combustion Science and Technology

ISSN: 1006-8740

Year: 2022

Issue: 1

Volume: 28

Page: 78-84

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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