globalchange  > 过去全球变化的重建
DOI: 10.1016/j.ijrefrig.2019.03.030
WOS记录号: WOS:000470966500018
论文题名:
Atmospheric impact of Z- and E-isomers of CF3CH=CHC2F5 molecule initiated by OH radicals: Reaction mechanisms, kinetics and global warming potential
作者: Gour, Nand Kishor; Paul, Subrata; Deka, Ramesh Chandra
通讯作者: Paul, Subrata ; Deka, Ramesh Chandra
刊名: INTERNATIONAL JOURNAL OF REFRIGERATION-REVUE INTERNATIONALE DU FROID
ISSN: 0140-7007
EISSN: 1879-2081
出版年: 2019
卷: 101, 页码:167-177
语种: 英语
英文关键词: HFOs ; OH radicals ; Rate coefficients ; Atmospheric lifetime ; GWPs
WOS关键词: GAS-PHASE REACTIONS ; GAUSSIAN-BASIS SETS ; DENSITY FUNCTIONALS ; OZONE DEPLETION ; RATE CONSTANTS ; CHEMISTRY ; ATOMS ; CL ; HYDROFLUOROETHERS ; THERMOCHEMISTRY
WOS学科分类: Thermodynamics ; Engineering, Mechanical
WOS研究方向: Thermodynamics ; Engineering
英文摘要:

In this manuscript, we have explored the reaction mechanism, kinetics and global warming potentials of Z- and E-isomers of CF3CH=CHC2F5 molecule initiated by OH radical to understand its impact on the atmospheric environment. Energy profile diagram for OH-initiated reaction pathways for these two isomers are constructed from the data obtained at M06-2X meta hybrid density functional theory along with aug-cc-pVTZ basis set. The observed potential energy and enthalpy and Gibb's free energy of the reactions suggest that OH-addition to Z- and E-isomers is more feasible than the hydrogen abstraction reactions. The rate coefficients of each reaction channel are evaluated by using conventional transition state theory within the temperature range of 200-350 K. We found that the overall rate coefficient for Z-isomers decreases with the increasing temperature, whereas this value increases for E-isomer with the increasing temperature. The overall rate coefficients for both isomers (Z and E) are fitted to modified Arrhenius three parameters and expressed as k(overall(Z)) = 9.06 x 10(-21) T-2.20 exp (1054.89 +/- 0.93/T) and k(overall(E)) = 1.09 x 10(-21) T-2.77 exp (394.40 +/- 1.52/T) cm(3) molecule(-1) s(-1) respectively. The calculated rate coefficients and branching ratios for each reaction channels indicate that OH radical addition to unsaturated carbons of Z/E- CF3CH=CHC2F5 molecules are more dominate to the overall reaction than H-abstraction reactions. Finally, we have estimated atmospheric lifetimes and GWPs of Z- and E-isomers of CF3CH=CHC2F5 molecule. (C) 2019 Elsevier Ltd and IIR. All rights reserved.


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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/137052
Appears in Collections:过去全球变化的重建

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作者单位: Tezpur Univ, Dept Chem Sci, Tezpur 784028, Assam, India

Recommended Citation:
Gour, Nand Kishor,Paul, Subrata,Deka, Ramesh Chandra. Atmospheric impact of Z- and E-isomers of CF3CH=CHC2F5 molecule initiated by OH radicals: Reaction mechanisms, kinetics and global warming potential[J]. INTERNATIONAL JOURNAL OF REFRIGERATION-REVUE INTERNATIONALE DU FROID,2019-01-01,101:167-177
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