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HFCAS OpenIR  > 中科院安徽光学精密机械研究所
Interaction of oxalic acid with dimethylamine and its atmospheric implications
Chen, Jiao6,7; Jiang, Shuai6; Liu, Yi-Rong6; Huang, Teng6; Wang, Chun-Yu6,7; Miao, Shou-Kui6,7; Wang, Zhong-Quan6,7; Zhang, Yang6; Huang, Wei6,8,9,10
2017
发表期刊RSC ADVANCES
摘要Oxalic acid and dimethylamine are the most common organic acid and base in the atmosphere, and are recognized as significant precursor species in atmospheric new particle formation. However, the interaction between oxalic acid and dimethylamine in the presence of hydration is not yet understood. In this study, the most stable geometric structures and thermodynamics of (C2H2O4)(m)(CH3NHCH3)(H2O)(n) (m = 1-2, n = 0-4) clusters are investigated using M06-2X coupled with the 6-311+G(2d, p) basis set. A high level explicitly corrected CCSD(T)-F12/VDZ-F12 method is utilized to benchmark the density functional theory (DFT) methods. Hydration promotes proton transfer from oxalic acid to dimethylamine for (C2H2O4)(CH3NHCH3)(H2O)(n) (n = 0-4) clusters, while proton transfer from oxalic acid to dimethylamine occurs without hydration for (C2H2O4)(2)(CH3NHCH3)(H2O)(n)(n = 0-4) clusters. With regards to the isomer distribution at the potential energy surface, temperature seems not to be an important parameter, since almost all of the global minima for the investigated size range dominate within the investigated temperature range, except for in the (C2H2O4)(m)(CH3NHCH3)(H2O)(2) clusters. Under atmospheric conditions, the peak hydration distribution shifts from unhydrated clusters to trihydrates for the (C2H2O4)(CH3NHCH3)(H2O)(n)(n = 0-4) clusters, while for the (C2H2O4)(2)(CH3NHCH3)(H2O)(n) (n = 0-4) clusters, unhydrated clusters clearly dominate the cluster distribution, irrespective of whether the humidity is low or high. Finally, the formation free energies obtained from quantum calculations are used to calculate the evaporation rates. We find that evaporation of dimethylamine is preferred compared to oxalic acid for the (C2H2O4)(CH3NHCH3)(H2O)(n) clusters, while the results are reversed for the (C2H2O4) (2)(CH3NHCH3)(H2O)(n) clusters.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c6ra27945g
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; AEROSOL NUCLEATION PRECURSORS ; SULFURIC-ACID ; MOLECULAR CLUSTERS ; PARTICLE FORMATION ; EARTHS ATMOSPHERE ; DICARBOXYLIC-ACIDS ; ULTRAFINE AEROSOL ; BINDING-ENERGIES ; BOREAL FOREST
收录类别SCI
语种英语
项目资助者National Natural Science Foundation of China(21403244 ; National Natural Science Foundation of China(21403244 ; National Natural Science Foundation of China(21403244 ; National Natural Science Foundation of China(21403244 ; National Natural Science Foundation of China(21403244 ; National Natural Science Foundation of China(21403244 ; National Natural Science Foundation of China(21403244 ; National Natural Science Foundation of China(21403244 ; Director Foundation of AIOFM(AGHH201505 ; Director Foundation of AIOFM(AGHH201505 ; Director Foundation of AIOFM(AGHH201505 ; Director Foundation of AIOFM(AGHH201505 ; Director Foundation of AIOFM(AGHH201505 ; Director Foundation of AIOFM(AGHH201505 ; Director Foundation of AIOFM(AGHH201505 ; Director Foundation of AIOFM(AGHH201505 ; National Key Research and Development Program of China(2016YFC0202203 ; National Key Research and Development Program of China(2016YFC0202203 ; National Key Research and Development Program of China(2016YFC0202203 ; National Key Research and Development Program of China(2016YFC0202203 ; National Key Research and Development Program of China(2016YFC0202203 ; National Key Research and Development Program of China(2016YFC0202203 ; National Key Research and Development Program of China(2016YFC0202203 ; National Key Research and Development Program of China(2016YFC0202203 ; National High Technology Research and Development Program of China (863 Program)(2014AA06A501) ; National High Technology Research and Development Program of China (863 Program)(2014AA06A501) ; National High Technology Research and Development Program of China (863 Program)(2014AA06A501) ; National High Technology Research and Development Program of China (863 Program)(2014AA06A501) ; National High Technology Research and Development Program of China (863 Program)(2014AA06A501) ; National High Technology Research and Development Program of China (863 Program)(2014AA06A501) ; National High Technology Research and Development Program of China (863 Program)(2014AA06A501) ; National High Technology Research and Development Program of China (863 Program)(2014AA06A501) ; program of Formation Mechanism and Control Strategies of Haze in China(XDB05000000) ; program of Formation Mechanism and Control Strategies of Haze in China(XDB05000000) ; program of Formation Mechanism and Control Strategies of Haze in China(XDB05000000) ; program of Formation Mechanism and Control Strategies of Haze in China(XDB05000000) ; program of Formation Mechanism and Control Strategies of Haze in China(XDB05000000) ; program of Formation Mechanism and Control Strategies of Haze in China(XDB05000000) ; program of Formation Mechanism and Control Strategies of Haze in China(XDB05000000) ; program of Formation Mechanism and Control Strategies of Haze in China(XDB05000000) ; Department of Energy's Office of Biological and Environmental Research ; Department of Energy's Office of Biological and Environmental Research ; Department of Energy's Office of Biological and Environmental Research ; Department of Energy's Office of Biological and Environmental Research ; Department of Energy's Office of Biological and Environmental Research ; Department of Energy's Office of Biological and Environmental Research ; Department of Energy's Office of Biological and Environmental Research ; Department of Energy's Office of Biological and Environmental Research ; 21133008 ; 21133008 ; 21133008 ; 21133008 ; 21133008 ; 21133008 ; 21133008 ; 21133008 ; Y23H161131) ; Y23H161131) ; Y23H161131) ; Y23H161131) ; Y23H161131) ; Y23H161131) ; Y23H161131) ; Y23H161131) ; 2016YFC0203703) ; 2016YFC0203703) ; 2016YFC0203703) ; 2016YFC0203703) ; 2016YFC0203703) ; 2016YFC0203703) ; 2016YFC0203703) ; 2016YFC0203703) ; 21573241 ; 21573241 ; 21573241 ; 21573241 ; 21573241 ; 21573241 ; 21573241 ; 21573241 ; 41527808 ; 41527808 ; 41527808 ; 41527808 ; 41527808 ; 41527808 ; 41527808 ; 41527808 ; 41505114) ; 41505114) ; 41505114) ; 41505114) ; 41505114) ; 41505114) ; 41505114) ; 41505114)
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
WOS记录号WOS:000393755100025
引用统计
被引频次：44[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.hfcas.ac.cn:8080/handle/334002/31678
专题中科院安徽光学精密机械研究所
作者单位1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Atmospher Physicochem, Hefei 230031, Anhui, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
3.Univ Sci & Technol China, Sch Informat Sci & Technol, Hefei 230026, Anhui, Peoples R China
4.Univ Sci & Technol China, Sch Environm Sci & Optoelect Technol, Hefei 230026, Anhui, Peoples R China
5.CAS Ctr Excellent Urban Atmospher Environm, Xiamen 361021, Fujian, Peoples R China
6.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Atmospher Physicochem, Hefei 230031, Anhui, Peoples R China
7.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
8.Univ Sci & Technol China, Sch Informat Sci & Technol, Hefei 230026, Anhui, Peoples R China
9.Univ Sci & Technol China, Sch Environm Sci & Optoelect Technol, Hefei 230026, Anhui, Peoples R China
10.CAS Ctr Excellent Urban Atmospher Environm, Xiamen 361021, Fujian, Peoples R China
第一作者单位中科院安徽光学精密机械研究所
推荐引用方式
GB/T 7714		 Chen, Jiao,Jiang, Shuai,Liu, Yi-Rong,et al. Interaction of oxalic acid with dimethylamine and its atmospheric implications[J]. RSC ADVANCES,2017,7(11):6374-6388.
APA Chen, Jiao.,Jiang, Shuai.,Liu, Yi-Rong.,Huang, Teng.,Wang, Chun-Yu.,...&Huang, Wei.(2017).Interaction of oxalic acid with dimethylamine and its atmospheric implications.RSC ADVANCES,7(11),6374-6388.
MLA Chen, Jiao,et al."Interaction of oxalic acid with dimethylamine and its atmospheric implications".RSC ADVANCES 7.11(2017):6374-6388.
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