Theoretical study on the reaction of ketene + HO2: From electronic structure to model applications

被引：8

作者：

Bai, Junfeng ^{[1
]}

Zhou, Chong-Wen ^{[1
]}

Yang, Lijun ^{[2
]}

机构：

[1] Beihang Univ, Sch Energy & Power Engn, Beijing 100191, Peoples R China

[2] Beihang Univ, Sch Astronaut, Beijing 100191, Peoples R China

来源：

COMBUSTION AND FLAME | 2021年 / 232卷

基金：

中国国家自然科学基金;

关键词：

Ketene; Ab initio; Hydroperoxyl radicals; Rate constants; Thermodynamics; THERMAL UNIMOLECULAR DECOMPOSITION; ACTIVE THERMOCHEMICAL TABLES; LAMINAR BURNING VELOCITY; COMPOUND METHODS CBS-QB3; SET MODEL CHEMISTRY; GAUSSIAN-BASIS SETS; RATE COEFFICIENTS; MASTER EQUATION; CBS-APNO; MOLECULAR CALCULATIONS;

D O I：

10.1016/j.combustflame.2021.111502

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Reaction kinetics study of ketene + hydroperoxyl radical (HO2) and its applications into model prediction for ketene oxidation have been investigated in this work. Potential energy surfaces (PESs) for key reactions have been obtained by employing ROCCSD(T)/CBS//BH&HLYP/6-311 ++ G(d,p) methods. The RRKM/Master Equation was solved to calculate the temperature and pressure dependent rate constants for the title reaction pathways. Temperature-dependent thermochemistry data for ketene + HO2 radical system has also been studied. The bimolecular pathways forming HCHO + CO + OH, oxiranone + OH and acetyl radical + oxygen were found to be dominant at high temperatures. Rate constants and thermodynamics data have been incorporated into the ketene mechanism from Konnov's group (A.S. Savchenkova et al., Combust. Flame, 218 (2020) 28-41) to investigate their influence on the performance of ketene oxidation. Sensitivity and flux analysis were also carried out at 850 K to investigate the kinetics behavior of ketene + HO2 reaction system at intermediate temperatures. This work provides a better understanding of ketene oxidation and reactions between oxygenated hydrocarbons and hydroperoxyl radical. (C) 2021 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

引用

页数：11

共 49 条

[11] Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions [J].

Georgievskii, Yuri ;

Miller, James A. ;

Burke, Michael P. ;

Klippenstein, Stephen J. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (46) :12146-12154

[12] Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen [J].

Goldsmith, C. Franklin ;

Harding, Lawrence B. ;

Georgievskii, Yuri ;

Miller, James A. ;

Klippenstein, Stephen J. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (28) :7766-7779

[13] Uncertainty propagation in the derivation of phenomenological rate coefficients from theory: A case study of n-propyl radical oxidation [J].

Goldsmith, C. Franklin ;

Tomlin, Alison S. ;

Klippenstein, Stephen J. .

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2013, 34 :177-185

[14]

Goodwin D. G., 2018, Cantera: An object-oriented software toolkit for chemical kinetics, thermodynamics, and transport processes

[15] HIGH-TEMPERATURE PYROLYSIS OF KETENE IN SHOCK-WAVES [J].

HIDAKA, Y ;

KIMURA, K ;

KAWANO, H .

COMBUSTION AND FLAME, 1994, 99 (01) :18-28

[16] Shock tube and modeling study of ketene oxidation [J].

Hidaka, Y ;

Kimura, K ;

Hattori, K ;

Okuno, T .

COMBUSTION AND FLAME, 1996, 106 (1-2) :155-167

[17] Mechanistic and kinetic study of the CH3CO+O2 reaction -: art. no. 224304 [J].

Hou, H ;

Li, A ;

Hu, HY ;

Li, Y ;

Li, H ;

Wang, BS .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (22)

[18]

Keceli M., 2018, Quantum Thermochemistry Calculator (Qtc)

[19] Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics [J].

Keceli, Murat ;

Elliott, Sarah N. ;

Li, Yi-Pei ;

Johnson, Matthew S. ;

Cavallotti, Carlo ;

Georgievskii, Yuri ;

Green, William H. ;

Pelucchi, Matteo ;

Wozniak, Justin M. ;

Jasper, Ahren W. ;

Klippenstein, Stephen J. .

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2019, 37 (01) :363-371

[20] Resolving the mystery of prompt CO2:: The HCCO+O2 reaction [J].

Klippenstein, SJ ;

Miller, JA ;

Harding, LB .

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2002, 29 (01) :1209-1217

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