High-level thermochemistry study of hydrogen abstraction reactions of large straight-chain alkanes molecules by hydrogen, hydroxyl and hydroperoxyl radicals

Yicheng Chi; Qinghui Meng; Lidong Zhang; Peng Zhang

High-level thermochemistry study of hydrogen abstraction reactions of large straight-chain alkanes molecules by hydrogen, hydroxyl and hydroperoxyl radicals

Yicheng Chi, Qinghui Meng, Lidong Zhang, Peng Zhang

Research output: Unpublished conference presentation (presented paper, abstract, poster) › Conference presentation (not published in journal/proceeding/book) › Academic research › peer-review

Abstract

Most aircraft engines are powered by burning aviation kerosene, which is primarily composed of large hydrocarbon molecules, especially large-chain alkanes, containing more than 10 carbon atoms. This study aims to provide an accurate and efficient approach for the computational thermochemistry of large straight chain alkanes. This paper presents an ONIOM[QCISD(T)/CBS:DFT]-method-based theoretical study on the hydrogen abstraction reactions of large straight-chain alkanes CnH2n+2 (n=1-16) by hydrogen (H), hydroxyl (OH) and hydroperoxyl (HO2) radicals. The results are in very good agreement with those obtained using the widely accepted high-level QCISD(T)/CBS method and the computational errors were less than 0.15 kcal/mol, so it provides the reliable thermochemical data for chemical kinetics calculation.

Original language	English
Publication status	Published - 1 Jan 2019
Event	12th Asia-Pacific Conference on Combustion, ASPACC 2019 - Fukuoka, Japan Duration: 1 Jul 2019 → 5 Jul 2019

Conference

Conference	12th Asia-Pacific Conference on Combustion, ASPACC 2019
Country/Territory	Japan
City	Fukuoka
Period	1/07/19 → 5/07/19

ASJC Scopus subject areas

Chemical Engineering(all)
Energy Engineering and Power Technology
Fuel Technology
Condensed Matter Physics

Cite this

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title = "High-level thermochemistry study of hydrogen abstraction reactions of large straight-chain alkanes molecules by hydrogen, hydroxyl and hydroperoxyl radicals",

abstract = "Most aircraft engines are powered by burning aviation kerosene, which is primarily composed of large hydrocarbon molecules, especially large-chain alkanes, containing more than 10 carbon atoms. This study aims to provide an accurate and efficient approach for the computational thermochemistry of large straight chain alkanes. This paper presents an ONIOM[QCISD(T)/CBS:DFT]-method-based theoretical study on the hydrogen abstraction reactions of large straight-chain alkanes CnH2n+2 (n=1-16) by hydrogen (H), hydroxyl (OH) and hydroperoxyl (HO2) radicals. The results are in very good agreement with those obtained using the widely accepted high-level QCISD(T)/CBS method and the computational errors were less than 0.15 kcal/mol, so it provides the reliable thermochemical data for chemical kinetics calculation.",

author = "Yicheng Chi and Qinghui Meng and Lidong Zhang and Peng Zhang",

year = "2019",

month = jan,

day = "1",

language = "English",

note = "12th Asia-Pacific Conference on Combustion, ASPACC 2019 ; Conference date: 01-07-2019 Through 05-07-2019",

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High-level thermochemistry study of hydrogen abstraction reactions of large straight-chain alkanes molecules by hydrogen, hydroxyl and hydroperoxyl radicals. / Chi, Yicheng; Meng, Qinghui; Zhang, Lidong et al.
2019. Paper presented at 12th Asia-Pacific Conference on Combustion, ASPACC 2019, Fukuoka, Japan.

Research output: Unpublished conference presentation (presented paper, abstract, poster) › Conference presentation (not published in journal/proceeding/book) › Academic research › peer-review

TY - CONF

T1 - High-level thermochemistry study of hydrogen abstraction reactions of large straight-chain alkanes molecules by hydrogen, hydroxyl and hydroperoxyl radicals

AU - Chi, Yicheng

AU - Meng, Qinghui

AU - Zhang, Lidong

AU - Zhang, Peng

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Most aircraft engines are powered by burning aviation kerosene, which is primarily composed of large hydrocarbon molecules, especially large-chain alkanes, containing more than 10 carbon atoms. This study aims to provide an accurate and efficient approach for the computational thermochemistry of large straight chain alkanes. This paper presents an ONIOM[QCISD(T)/CBS:DFT]-method-based theoretical study on the hydrogen abstraction reactions of large straight-chain alkanes CnH2n+2 (n=1-16) by hydrogen (H), hydroxyl (OH) and hydroperoxyl (HO2) radicals. The results are in very good agreement with those obtained using the widely accepted high-level QCISD(T)/CBS method and the computational errors were less than 0.15 kcal/mol, so it provides the reliable thermochemical data for chemical kinetics calculation.

AB - Most aircraft engines are powered by burning aviation kerosene, which is primarily composed of large hydrocarbon molecules, especially large-chain alkanes, containing more than 10 carbon atoms. This study aims to provide an accurate and efficient approach for the computational thermochemistry of large straight chain alkanes. This paper presents an ONIOM[QCISD(T)/CBS:DFT]-method-based theoretical study on the hydrogen abstraction reactions of large straight-chain alkanes CnH2n+2 (n=1-16) by hydrogen (H), hydroxyl (OH) and hydroperoxyl (HO2) radicals. The results are in very good agreement with those obtained using the widely accepted high-level QCISD(T)/CBS method and the computational errors were less than 0.15 kcal/mol, so it provides the reliable thermochemical data for chemical kinetics calculation.

UR - http://www.scopus.com/inward/record.url?scp=85070931988&partnerID=8YFLogxK

M3 - Conference presentation (not published in journal/proceeding/book)

T2 - 12th Asia-Pacific Conference on Combustion, ASPACC 2019

Y2 - 1 July 2019 through 5 July 2019

ER -

High-level thermochemistry study of hydrogen abstraction reactions of large straight-chain alkanes molecules by hydrogen, hydroxyl and hydroperoxyl radicals

Abstract

Conference

ASJC Scopus subject areas

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