空气质量模型中大气化学机理的发展与比较

肖伟; 何友江; 孟凡; 徐峻; 刘世杰; 杨小阳

doi:10.3969/j.issn.1674-991X.2018.01.002

空气质量模型中大气化学机理的发展与比较

doi: 10.3969/j.issn.1674-991X.2018.01.002

中国环境科学研究院大气环境研究所,北京 100012

详细信息

作者简介:
肖伟(1991—),男,硕士研究生,主要从事空气质量模型研究, shallwei710@foxmail.com

通讯作者:
何友江 E-mail: heyj@craes.org.cn

中图分类号: X131.1
计量
- 文章访问数: 1127
- HTML全文浏览量: 170
- PDF下载量: 665
- 被引次数: 0
出版历程
- 收稿日期: 2017-07-13
- 刊出日期: 2018-01-20

Development and comparison of atmospheric chemical mechanisms in air quality numerical model

Atmosphere Environment Institute, Chinese Research Academy of Environmental Sciences, Beijing 100012, China

More Information

Corresponding author: Youjiang HE E-mail: heyj@craes.org.cn

摘要

摘要: 大气化学机理是空气质量模型中重要的组成部分,是研究大气化学过程的重要手段和方法。综述了碳键机理(CBM)、区域大气化学机理(RACM)和加州大气污染研究中心机理(SAPRC)3类常用归纳化学机理的发展历程,比较了各化学机理在物种集总方式、物种数和化学反应数等方面的差异,介绍了各类大气化学机理最新版本的更新及在空气质量模型中的应用情况。对不同大气化学机理在空气质量模型中应用的比较进行了分析和总结,讨论了导致不同大气化学机理模拟结果差异的原因,并对空气质量模型中不同大气化学机理的选择和应用提出了建议。
- 大气化学机理 /
- 空气质量模型 /
- 碳键机理 /
- 加州大气污染研究中心机理 /
- 区域大气化学机理
Abstract: The atmospheric chemical mechanism is a key component of the air quality numerical model (AQNM), and is an important mean and method for investigating the atmospheric chemical processes. The development of the three simplified chemical mechanisms including the carbon bond mechanism (CBM), the regional atmospheric chemical mechanism (RACM), and the Statewide Air Pollution Research Center mechanism (SAPRC) which are widely used in AQNM were summarized. The comparison of the lump styles, the chemical species and the reactions, as well as the updates and the applications in AQNM of the different chemical mechanisms were presented. The comparisons of the simulation results of the AQNM by using different chemical mechanisms in previous studies were analyzed and summarized, and the reasons of the difference caused by the different chemical mechanisms used in the AQNM discussed. Additionally, the suggestion of the selection and application of the chemical mechanisms in AQNM research was proposed.
- chemical mechanism /
- air quality numerical model /
- carbon bond mechanism /
- Statewide Air Pollution Research Center mechanism /
- regional atmospheric chemical mechanism

HTML全文

参考文献(59)

[1]	CHEN S, REN X, MAO J , et al. A comparison of chemical mechanisms based on TRAMP-2006 field data[J]. Atmospheric Environment, 2010,44(33):4116-4125. doi: 10.1016/j.atmosenv.2009.05.027
[2]	DODGE M C . Chemical oxidant mechanisms for air quality modeling:critical review[J]. Atmospheric Environment, 2000,34(12/13/14):2103-2130. doi: 10.1016/S1352-2310(99)00461-6
[3]	YU S, MATHUR R, SARWAR G , et al. Eta-CMAQ air quality forecasts for O₃ and related species using three different photochemical mechanisms(CB4,CB05,SAPRC-99):comparisons with measurements during the 2004 ICARTT study[J]. Atmospheric Chemistry & Physics, 2010,10(6):3001-3025.
[4]	FRIEDLANDER S K, SEINFELD J H . Dynamic model of photochemical smog[J]. Environmental Science & Technology, 1969,3(11):1175-1181. doi: 10.1021/es60034a003
[5]	SAUNDERS S M, JENKIN M E, DERWENT R G , et al. Protocol for the development of the master chemical mechanism,MCM v3.part A:tropospheric degradation of non-aromatic volatile organic compounds[J]. Commercial Research, 2003,3(1):181-193.
[6]	JENKIN M E, SAUNDERS S M, PILLING M J . The tropospheric degradation of volatile organic compounds:a protocol for mechanism development[J]. Atmospheric Environment, 1997,31:81-104. doi: 10.1016/S1352-2310(96)00105-7
[7]	GEIGER H, BARNES I, BECKER K H , et al. Chemical mechanism development:laboratory studies and model applications[J]. Journal of Atmospheric Chemistry, 2002,42(1):323-357. doi: 10.1023/A:1015708517705
[8]	JENKIN M E, SAUNDERS S M, DERWENT R G , et al. Development of a reduced speciated VOC degradation mechanism for use in ozone models[J]. Atmospheric Environment, 2002,36(30):4725-4734. doi: 10.1016/S1352-2310(02)00563-0
[9]	STOCKWELL W R, LAWSON C V, SAUNDERS E , et al. A review of tropospheric atmospheric chemistry and gas-phase chemical mechanisms for air quality modeling[J]. Atmosphere, 2012,3(1):1-32.
[10]	HEARD A C, PILLING M J, TOMLIN A S . Mechanism reduction techniques applied to tropospheric chemistry[J]. Atmospheric Environment, 1998,32(6):1059-1073. doi: 10.1016/S1352-2310(97)00368-3
[11]	唐孝炎 . 大气环境化学[M]. 北京: 高等教育出版社, 1990. GERY M W, WHITTEN G Z, KILLUS J P , et al. A photochemical kinetics mechanism for urban and regional scale computer modeling[J].Journal of Geophysical Research, 1989,94:12925-12956.
[13]	石玉珍, 徐永福, 贾龙 . 大气化学机理的发展及应用[J]. 气候与环境研究, 2012,17(1):112-124. doi: 10.3878/j.issn.1006-9585.2011.10061 SHI Y Z, XU Y F, JIA L . Development and application of atmospheric chemical mechanisms[J]. Climatic and Environmental Research, 2012,17(1):112-124. doi: 10.3878/j.issn.1006-9585.2011.10061
[14]	LIANG J, JACOBSON M Z . Comparison of a 4 000-reaction chemical mechanism with the carbon bond Ⅳ and an adjusted carbon bond Ⅳ-EX mechanism using SMVGEARⅡ[J]. Atmospheric Environment, 2000,34(18):3015-3026. doi: 10.1016/S1352-2310(99)00486-0
[15]	ADELMAN Z E . A reevaluation of the carbon bond-Ⅳ photochemical mechanism:tests of past changes,current updates,and implications to scientific and regulatory modeling[D]. Carolina:University of North Carolina, 1999.
[16]	ZAVERI R A, PETERS L K . A new lumped structure photochemical mechanism for large-scale applications[J]. Journal of Geophysical Research Atmospheres, 1999,104(23):30387-30415. doi: 10.1029/1999JD900876
[17]	向伟玲, 安俊岭, 王自发 , 等. 北京奥运会期间CBM-Z化学机制的模拟应用[J]. 气候与环境研究, 2010,15(5):551-559. XIANG W L, AN J L, WANG Z F , et al. Application of CBM-Z chemical mechanism during Beijing Olympics[J]. Climatic and Environmental Research, 2010,15(5):551-559.
[18]	YARWOOD G, RAO S, YOCKE M, et al. Updates to the carbon bond chemical mechanism:CB05 [C]//International Conference on Chemical Mechanisms.California:University of California, 2005: 2841-2842.
[19]	YARWOOD G, RAO S, YOCKE M , et al. Updates to the carbon bond chemical mechanism:CBM-Ⅴ[R]. Washington DC:US EPA, 2005: 246.
[20]	YARWOOD G, JUNG J, WHITTEN G Z, et al. Updates to the carbon bond mechanism for version 6(CB6) [C]//9th Annual CMAS Conference.California:University of California, 1997: 2841-2842.
[21]	GREG Y, GARY Z, WHITTEN J , et al. Development,evaluation and testing of version 6 of the carbon bond chemical mechanism(CB6)[R]. Texas:Texas Commission on Environmental Quality, 2010.
[22]	STOCKWELL W R, MIDDLETON P, CHANG J S , et al. The second generation regional acid deposition model chemical mechanism for regional air quality modeling[J]. Journal of Geophysical Research Atmospheres, 1990,951(10):16343-16367.
[23]	STOCKWELL W R . A homogeneous gas phase mechanism for use in a regional acid deposition model[J]. Atmospheric Environment, 1986,20(8):1615-1632. doi: 10.1016/0004-6981(86)90251-9
[24]	CHANG J S, BROST R A , ISAKSEN I S A,et al.A three-dimensional eulerian acid deposition model:physical concepts and formulation[J]. Journal of Geophysical Research Atmospheres, 1987,92(12):14681-14700. doi: 10.1029/JD092iD12p14681
[25]	STOCKWELL W R, KIRCHNER F, KUHN M , et al. A new mechanism for regional atmospheric chemistry modeling[J]. Journal of Geophysical Research, 1997,102(22):25847-25879. doi: 10.1029/97JD00849
[26]	GOLIFF W S, STOCKWELL W R, LAWSON C V . The regional atmospheric chemistry mechanism,version 2[J]. Atmospheric Environment, 2013,68(1):174-185. doi: 10.1016/j.atmosenv.2012.11.038
[27]	CARTER W . The SAPRC-99 chemical mechanism and updated VOC reactivity scales[R]. California:California Air Resources Board, 2003.
[28]	CARTER W P L . Documentation of the SAPRC-99 chemical mechanism for VOC reactivity assessment[R]. California: California Air Resources Board, 1999.
[29]	CARTER W P L . Implementation of the Saprc-99 chemical mechanism into the models-3 framework[R]. California:the United State Environmental Agency, 2000.
[30]	CARTER W P L . Documentation for the saprc atmospheric photochemical mechanism preparation and emissions processing programs for implementation in airshed models[R]. California:California Air Resources Board, 1988.
[31]	HARLEY R A, SAWYER R F . Updated photochemical modeling for California's south coast air basin:comparison of chemical mechanisms and motor vehicle emission inventories[J]. Environmental Science & Technology, 1997,31(10):2829-2839. doi: 10.1021/es9700562
[32]	CARTER W P L . Development of the SAPRC-07 chemical mechanism[J]. Atmospheric Environment, 2010,44(40):5324-5335. doi: 10.1016/j.atmosenv.2010.01.026
[33]	AALTO T, LALLO M, HATAKKA J , et al. Atmospheric hydrogen variations and traffic emissions at an urban site in Finland[J]. Atmospheric Chemistry & Physics, 2009,9(19):7387-7396.
[34]	BROWN S S, RYERSON T B, WOLLNY A G , et al. Variability in nocturnal nitrogen oxide processing and its role in regional air quality[J]. Science, 2006,311:67-70. doi: 10.1126/science.1120120 pmid: 16400145
[35]	BUTKOVSKAYA N I, KUKUI A, POUVESLE N A , et al. Rate constant and mechanism of the reaction of OH radicals with acetic acid in the temperature range of 229-300 K[J]. Iser Discussion Paper, 1997,13(6):1486-1492. doi: 10.1021/jp048444v
[36]	TOMBROU M, BOSSIOLI E, PROTONOTARIOU A P , et al. Coupling GEOS-CHEM with a regional air pollution model for Greece[J]. Atmospheric Environment, 2009,43(31):4793-4804. doi: 10.1016/j.atmosenv.2009.04.003
[37]	ATKINSON R, BAULCH D L, COX R A , et al. Evaluated kinetic and photochemical data for atmospheric chemistry:supplement Ⅳ:IUPAC subcommittee on gas kinetic data evaluation for atmospheric chemistry[J]. Atmospheric Environment Part A:General Topics, 1992,26(21):1187-1230. doi: 10.1016/0960-1686(92)90383-V
[38]	BLOSS C, WAGNER V, JENKIN M E , et al. Development of a detailed chemical mechanism(MCMv3.1)for the atmospheric oxidation of aromatic hydrocarbons[J]. Atmospheric Chemistry & Physics, 2004,5(3):641-664.
[39]	SINGH H B, KANAKIDOU M, CRUTZEN P J , et al. High concentrations and photochemical fate of oxygenated hydrocarbons in the global troposphere[J]. Nature, 1995,378:50-54. doi: 10.1038/378050a0
[40]	PUN B K, SEIGNEUR C . Investigative modeling of new pathways for secondary organic aerosol formation[J]. Atmospheric Chemistry & Physics Discussions, 2007,7(9):2199-2216.
[41]	LIN Y H, ZHANG H, PYE H O , et al. Epoxide as a precursor to secondary organic aerosol formation from isoprene photooxidation in the presence of nitrogen oxides[J]. Pnas, 2013,110(17):6718-6723. doi: 10.1073/pnas.1221150110
[42]	SARWAR G, GANTT B, SCHWEDE D , et al. Impact of enhanced ozone deposition and halogen chemistry on tropospheric ozone over the Northern Hemisphere[J]. Environmental Science & Technology, 2015,49(15):9203-9211. doi: 10.1021/acs.est.5b01657 pmid: 26151227
[43]	YARWOOD G, GOOKYOUNG H , CARTER W P L,et al.Environmental chamber experiments to evaluate NO_x sinks and recycling in atmospheric chemical mechanisms[R]. Texas:University of Texas, 2012.
[44]	HILDEBRANDT R ,YARWOOD L H G.Interactions between organic aerosol and NO_x:influence on oxidant production[R]. Texas:University of Texas, 2013.
[45]	EMERY C J, JUNG B . Improvements to CAMx snow cover treatments and carbon bond chemical mechanism for winter ozone[R]. Salt Lake City:Ramboll Environ, 2015.
[46]	JACOBS M I, BURKE W J, ELROD M J . Kinetics of the reactions of isoprene-derived hydroxynitrates:gas phase epoxide formation and solution phase hydrolysis[J]. Atmospheric Chemistry & Physics, 2014,14(8):8933-8946. doi: 10.5194/acp-14-8933-2014
[47]	CROUNSE J D, KNAP H C, ORNSO K B . Atmospheric fate of methacrolein:peroxy radical isomerization following addition of OH and O₂[J]. The Journal of Physical Chemistry A, 2012,116(24):5756-5762. doi: 10.1021/jp211560u pmid: 22452246
[48]	王雪松, 李金龙 . 北京地区夏季PM₁₀污染的数值模拟研究[J]. 北京大学学报(自然科学版), 2003,39(3):419-427. WANG X S, LI J L . A numerical simulation study of PM10 pollution in Beijing during summer time[J]. Universitatis Pekinensis(Acta Scientiarum Naturalium), 2003,39(3):419-427.
[49]	黄晓波, 殷晓鸿, 黄志炯 , 等. 不同模式对珠三角地区细颗粒物污染模拟效果对比评估[J]. 环境科学学报, 2016,36(10):3505-3514. doi: 10.13671/j.hjkxxb.2016.0032 HUANG X B, YIN X H, HUANG Z J , et al. Evaluation and intercomparison of PM2.5 simulations by air quality models over Pearl River Delta[J]. Acta Scientiae Circumstantiae, 2016,36(10):3505-3514. doi: 10.13671/j.hjkxxb.2016.0032
[50]	陈云波, 徐峻, 何友江 , 等. 北京市冬季典型重污染时段PM_2.5污染来源模式解析[J]. 环境科学研究, 2016,29(5):627-636. doi: 10.13198/j.issn.1001-6929.2016.05.03 CHEN Y B, XU J, HE Y J , et al. Model analytic research of typical heavy PM2.5 pollution periods in winter in Beijing[J]. Research of Environmental Sciences, 2016,29(5):627-636. doi: 10.13198/j.issn.1001-6929.2016.05.03
[51]	ZHANG M G, XU Y F, UNO I , et al. A numerical study of tropospheric ozone in the springtime in East Asia[J]. Advances in Atmospheric Sciences, 2004,21(2):163-170. doi: 10.1007/BF02915702
[52]	刘峻峰, 李金龙, 白郁华 . 大气光化学烟雾反应机理比较:Ⅰ.O₃和NO_x的比较[J]. 环境化学, 2001,20(4):305-312. doi: 10.3321/j.issn:0254-6108.2001.04.001 LIU J F, LI J L, BAI Y H . A comparison of atmospheric photochemical michanisms:Ⅰ.O3 and NOx[J]. Environmental Chemistry, 2001,20(4):305-312. doi: 10.3321/j.issn:0254-6108.2001.04.001
[53]	KUHN M ,BUILTJES P J H,POPPE D,et al.Intercomparison of the gas-phase chemistry in several chemistry and transport models[J]. Atmospheric Environment, 1998,32(4):693-709. doi: 10.1016/S1352-2310(97)00329-4
[54]	LUECKEN D J, SARWAR S P, JANG C . Effects of using the CB05 vs SAPRC99 vs CB4 chemical mechanism on model predictions:ozone and gas-phase photochemical precursor concentrations[J]. Atmospheric Environment, 2008,42(23):5805-5820. doi: 10.1016/j.atmosenv.2007.08.056
[55]	SHEARER S M, HARLEY R A, JIN L , et al. Comparison of SAPRC99 and SAPRC07 mechanisms in photochemical modeling for Central California[J]. Atmospheric Environment, 2012,46(3):205-216. doi: 10.1016/j.atmosenv.2011.09.079
[56]	LI J, ZHANG H, YING Q . Comparison of the SAPRC07 and SAPRC99 photochemical mechanisms during a high ozone episode in Texas:differences in concentrations,OH budget and relative response factors[J]. Atmospheric Environment, 2012,54(5):25-35. doi: 10.1016/j.atmosenv.2012.02.034
[57]	FARAJI M, KIMURA Y, MCDONALD-BULLER E , et al. Comparison of the carbon bond and SAPRC photochemical mechanisms under conditions relevant to Southeast Texas[J]. Atmospheric Environment, 2008,42(23):5821-5836. doi: 10.1016/j.atmosenv.2007.07.048
[58]	KIM Y, SARTELET K, SEIGNEUR C . Comparison of two gas-phase chemical kinetic mechanisms of ozone formation over Europe[J]. Journal of Atmospheric Chemistry, 2009,62(2):89-119. doi: 10.1007/s10874-009-9142-5
[59]	KIM Y, SARTELET K, SEIGNEUR C . Formation of secondary aerosols over Europe:comparison of two gas-phase chemical mechanisms[J]. Atmospheric Chemistry & Physics, 2011,11(2):1457-1477.
[60]	SIMONAITIS R, MEAGHER J F, BAILEY E M . Evaluation of the condensed carbon bond(CBM-Ⅳ) mechanism against smog chamber data at low VOC and NO_x concentrations[J]. Atmospheric Environment, 1997,31(1):27-43. doi: 10.1016/S1352-2310(96)00155-0