Browsing College of Science by Author "Zhou, Chong-Wen"
Now showing items 1-12 of 12
-
An ab initio/transition state theory study of the reactions of Ċ5H9 species of relevance to 1,3-Pentadiene, Part II: Pressure dependent rate constants and implications for combustion modeling
Sun, Yanjin; Zhou, Chong-Wen; Somers, Kieran P.; Curran, Henry J. (American Chemical Society, 2020-05-12)The temperature- and pressure-dependence of rate constants for several radicals and unsaturated hydrocarbons reactions (1,3-C5H8/1,4-C5H8/cyC(5)H(8) + (H)over dot, C2H4 + (C)over dot(3)H5-a, C3H6 + (C)over dot(2)H(3)) are ... -
Chemical kinetics of hydrogen atom abstraction from allylic sites by 3O2; Implications for combustion modelling and simulation
Zhou, Chong-Wen; Simmie, John M.; Somers, Kieran; Goldsmith, C. Franklin; Curran, Henry J. (American Chemical Society, 2017-02-14)ABSTRACT: Hydrogen atom abstraction from allylic C−H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom ... -
A comprehensive experimental and modeling study of isobutene oxidation
Zhou, Chong-Wen; Li, Yang; O'Connor, Eoin; Somers, Kieran P.; Thion, Sébastien; Keesee, Charles; Mathieu, Olivier; Petersen, Eric L.; DeVerter, Trent A.; Oehlschlaeger, Matthew A.; Kukkadapu, Goutham; Sung, Chih-Jen; Alrefae, Majed; Khaled, Fathi; Farooq, Aamir; Dirrenberger, Patricia; Glaude, Pierre-Alexandre Glaude; Battin-Leclerc, Frédérique; Santner, Jeffrey; Ju, Yiguang; Held, Timothy; Haas, Francis M.; Dryer, Frederick L.; Curran, Henry J. (Elsevier, 2016-03-17)Isobutene is an important intermediate in the pyrolysis and oxidation of higher-order branched alkanes, and it is also a component of commercial gasolines. To better understand its combustion characteristics, a series of ... -
An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements
Zhou, Chong-Wen; Li, Yang; Burke, Ultan; Banyon, Colin; Somers, Kieran P.; Ding, Shuiting; Khan, Saadat; Hargis, Joshua W.; Sikes, Travis; Mathieu, Olivier; Petersen, Eric L.; AlAbbad, Mohammed; Farooq, Aamir; Pan, Youshun; Zhang, Yingjia; Huang, Zuohua; Lopez, Joseph; Loparo, Zachary; Vasu, Subith S.; Curran, Henry J. (Elsevier, 2018-09-10)Ignition delay times for 1,3-butadiene oxidation were measured in five different shock tubes and in a rapid compression machine (RCM) at thermodynamic conditions relevant to practical combustors. The ignition delay times ... -
An extensive experimental and modeling study of 1-butene oxidation
Li, Yang; Zhou, Chong-Wen; Curran, Henry J. (Elsevier, 2017-04-13)In this study, a series of ignition delay time (IDT) experiments of 1-butene were performed in a high-pressure shock tube (HPST) and in a rapid compression machine (RCM) under conditions of relevance to practical combustors. ... -
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene
Li, Yang; Zhou, Chong-Wen; Somers, Kieran P.; Zhang, Kuiwen; Curran, Henry J. (Elsevier, 2016-06-16)Butenes are intermediates ubiquitously formed by decomposition and oxidation of larger hydrocarbons (e.g. alkanes) or alcohols present in conventional or reformulated fuels. In this study, a series of novel igni-tion delay ... -
Rate constant calculations of H-Atom abstraction reactions from ethers by H(O) over dot(2) radicals
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2014-01-31)In this work, we detail hydrogen atom abstraction reactions from six ethers by the hydroperoxyl radical, including dimethyl ether, ethyl methyl ether, propyl methyl ether, isopropyl methyl ether, butyl methyl ether, and ... -
Theoretical and kinetic study of the hydrogen atom abstraction reactions of esters with HO2 radicals
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2013-10-31)This work details an ab initio and chemical kinetic study of the hydrogen atom abstraction reactions by the hydroperoxyl radical (HO2) on the following esters: methyl ethanoate, methyl propanoate, methyl butanoate, methyl ... -
Theoretical chemical kinetic study of the h-atom abstraction reactions from aldehydes and acids by Ḣ Atoms and ȮH, HȮ2, and ĊH3 radicals
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2014-11-11)We have performed a systematic, theoretical chemical kinetic investigation of H atom abstraction by H atoms and OH, HO2, and CH3 radicals from aldehydes (methanal, ethanal, propanal, and isobutanal) and acids (methanoic ... -
Theoretical kinetics analysis for Ḣ atom addition to 1,3-Butadiene and related reactions on the Ċ4H7 potential energy surface
Li, Yang; Klippenstein, Stephen J.; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2017-09-08)The oxidation chemistry of the simplest conjugated hydrocarbon, 1,3-butadiene, can provide a first step in understanding the role of polyunsaturated hydrocarbons in combustion and, in particular, an understanding of their ... -
Theoretical study of the rate constants for the hydrogen atom abstraction reactions of esters with •OH radicals
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2014-05-30)A systematic investigation of the rate constants for hydrogen atom abstraction reactions by hydroxyl radicals on esters has been performed. The geometry optimizations and frequency calculations were obtained using the ... -
Toward the development of a fundamentally based chemical model for cyclopentanone: high-pressure-limit rate constants for H atom abstraction and fuel radical decomposition
Zhou, Chong-Wen; Simmie, John M.; Pitz, William J.; Curran, Henry J. (American Chemical Society, 2016-08-25)Theoretical aspects of the development of a chemical kinetic model for the pyrolysis and combustion of a cyclic ketone, cyclopentanone, are considered. Calculated thermodynamic and kinetic data are presented for the first ...