DOI: 10.1016/j.atmosenv.2014.05.017
Scopus记录号: 2-s2.0-84900827299
论文题名: Computational study on the mechanism and kinetics of Cl-initiated oxidation of vinyl acetate
作者: Li J ; , Cao H ; , Han D ; , Li M ; , Li X ; , He M ; , Ma S
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2014
卷: 94 起始页码: 63
结束页码: 73
语种: 英语
英文关键词: Chlorine atoms
; Degradation mechanisms
; Rate constants
; Vinyl acetate
Scopus关键词: Abstracting
; Chlorine
; Degradation
; Rate constants
; Reaction intermediates
; Chlorine atom
; Cl-initiated oxidations
; Computational studies
; Degradation mechanism
; Mechanism and kinetics
; Pressure and temperature
; Terminal carbon atoms
; Vinyl acetates
; Addition reactions
; chlorine
; vinyl acetate
; chlorine
; computer simulation
; degradation
; nitrogen oxides
; oxidation
; oxygen
; theoretical study
; addition reaction
; article
; atmosphere
; atmospheric oxidation
; chemical reaction
; degradation
; environmental impact
; environmental temperature
; photooxidation
; priority journal
; reaction analysis
; theoretical study
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: A comprehensive theoretical study of chlorine-initiated atmospheric oxidation mechanism of vinyl acetate (VAC, CH2CHOC(O)CH3) has been performed by using MPWB1K/6-311+G(3df,2p)//MPWB1K+G(d,p). Two reaction types (Cl-addition and H-abstraction) and the subsequent reactions for the primary intermediates (IM1 and IM2) have been proposed in the presence of O2 and NO. The calculated results show that the Cl addition-elimination mechanism dominates the reaction between vinyl acetate and Cl. For the Cl addition reactions, the most energetically favorable pathway is the Cl addition to the terminal carbon atom. H-abstraction pathways are not expected to play an important role in the final products formation. The major possible degradation products have been identified. The rate constants and branching ratios of the main reaction channels have been obtained over a wide range of temperatures and pressures by using master equation (ME) calculations. The total rate constants are dependent on pressure and temperature over the whole study range (0.1-10,000Torr and 200-1000K). The atmospheric lifetime of vinyl acetate is estimated. © 2014 Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/81058
Appears in Collections: 气候变化事实与影响
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作者单位: Environment Research Institute, Shandong University, Jinan 250100, China; School of Mathematics, Shandong University, Jinan 250100, China
Recommended Citation:
Li J,, Cao H,, Han D,et al. Computational study on the mechanism and kinetics of Cl-initiated oxidation of vinyl acetate[J]. Atmospheric Environment,2014-01-01,94