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Author:

Zhao Q. (Zhao Q..) | Sun W. (Sun W..) | Deng F. (Deng F..) | Yang F. (Yang F..) | Zhang Y. (Zhang Y..) | Huang Z. (Huang Z..) (Scholars:黄佐华)

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Abstract:

Reactions of ethanol + hydroperoxyl radical (H?2) are well known a crucial reaction class in oxidation mechanism of ethanol. However, the kinetic parameters of the reactions are basically extrapolated by analogy with n-butanol + H?2 system calculated by Zhou et al. [1]. The reliability of such the analogy remains to be seen, as no directly theoretical or experimental evidence is available in literature to date. In this study, thermal rate coefficients of H-atom abstraction reactions for ethanol + H?2 system were calculated at both CCSD(T)/cc-pVTZ//M06-2x/def-TZVP and CCSD(T)/CBS//M06-2x/def-TZVP levels of theory, with an uncertainty of a factor of 3, by means of using both conventional transition-state theory and canonical variational transition-state theory. Similar to n-butanol + H?2 system, the title reactions are dominated by alpha site H-abstraction, whereas the rate coefficients of all channels of ethanol are slightly slower than that of n-butanol + H?2 system. Generally, the new calculations show only limited effect on ethanol reactivity at low pressures and high temperatures (over 1300 K) but it prevents the kinetic mechanisms to over-predict ignition delay times under engine relevant conditions. © Asia-Pacific Conference on Combustion, ASPACC 2019.All right reserved.

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Author Community:

  • [ 1 ] State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an, 710049, China

Reprint Author's Address:

  • [Zhang, Yingjia]State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an; 710049, China;;

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Source :

12th Asia-Pacific Conference on Combustion, ASPACC 2019

Year: 2019

Language: English

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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