The chemical evolution & physical properties of organic aerosol: A molecular structure based approach

Atmospheric Environment

Volumn 62, Issue , 2012, Pages 199-207

  Wei, Yiyi ^a   Cao, Tingting ^a   Thompson, Jonathan E ^a  

^a TEXAS TECH UNIVERSITY   (United States)

Author keywords

Aerosol aging; Aerosols; Air quality; Atmospheric particles; Organic aerosol; Secondary organic aerosol; VOC

Indexed keywords

3-D SPACE; 3-DIMENSIONAL; AEROSOL PHASE; ATMOSPHERIC PARTICLES; CHEMICAL EVOLUTION; CO-ORDINATE SYSTEM; DOUBLE BONDS; GLOBAL CLIMATES; HENRY'S LAW CONSTANT; HETEROATOMS; HIGH RESOLUTION; MASS CONCENTRATION; MOLECULAR DESCRIPTORS; ORGANIC AEROSOL; PARTICULATE MATTER; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP; SECONDARY ORGANIC AEROSOLS; SPATIAL TRENDS; SULFATE AEROSOLS; VOLATILE ORGANICS;

AEROSOLS; AIR QUALITY; ATMOSPHERIC AEROSOLS; ATMOSPHERIC CHEMISTRY; LEAD COMPOUNDS; MASS SPECTROMETRY; MODELS; ORGANIC COMPOUNDS; PHYSICAL PROPERTIES; VOLATILE ORGANIC COMPOUNDS;

CHEMICAL BONDS;

AEROSOL COMPOSITION; AIR QUALITY; ATMOSPHERIC CHEMISTRY; ATMOSPHERIC POLLUTION; CHEMICAL BONDING; GLOBAL CLIMATE; MASS SPECTROMETRY; MOLECULAR ANALYSIS; PHYSICOCHEMICAL PROPERTY; VOLATILE ORGANIC COMPOUND;

AEROSOL; AIR QUALITY; ARTICLE; CHEMICAL STRUCTURE; MASS; MASS SPECTROMETRY; MOLECULAR EVOLUTION; MOLECULAR WEIGHT; PHYSICAL PARAMETERS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION;

EID: 84865999275     PISSN: 13522310     EISSN: 18732844     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2012.08.029     Document Type: Article

References (57)

1. Altieri K.E., Turpin B.J., Seitzinger S.P. Oligomers, organosulfates, and nitroxyorganosulfates in rainwater identified by ultra-high resolution electrospray ionization FT-ICR mass spectrometry. Atmos. Chem. Phys. Discuss. 2008, 8:17439-17466.
2. Atkinson R.A. A structure activity relationship for the estimation of rate constants for the gas-phase reactions of OH radicals with organic compounds. Chem. Kinet. 1987, 19(9):799-828. 10.1002/kin.550190903.
3. x. Atmos. Environ. 2000, 34:2063-2101.
4. Atkinson R. Kinetics of the gas-phase reactions of OH radicals with alkenes and cycloalkenes. Atmos. Chem. Phys. 2003, 3:2233-2307.
5. Atkinson R. Rate constants for the atmospheric reactions of alkoxy radicals: an updated estimation method. Atmos. Environ. 2007, 41:8468-8485.
6. Bateman A.P., Nizkorodov S.A., Laskin J., Laskin A. Time-resolved molecular characterization of limonene/ozone aerosol using high-resolution electrospray ionization mass spectrometry. Phys. Chem. Chem. Phys. 2009, 11:7931-7942.
7. Bowman F.M., Odum J.R., Seinfeld J.H., Pandis S.N. Mathematical model for gas-particle partitioning of secondary organic aerosols. Atmos. Environ. 1997, 31(23):3921-3931.
8. 2 and phenolic compounds. Atmos. Environ. 2010, 44(4):541-551.
9. Chang-Graham A.L., Profeta L.T., Johnson T.J., Yokelson R.J., Laskin Laskin, A. A case study of water soluble metal containing organic constituents of biomass burning aerosol. J. Environ. Sci. Technol. 2011, 45(4):1257-1263.
10. DeHaan D.O., Corrigan A.L., Tolbert M.A., Jimenez J.L., Wood S.E., Turley J.J. Secondary organic aerosol formation by self-reactions of methylglyoxal and glyoxal in evaporating droplets. Environ. Sci. Technol. 2008, 43:8184-8190.
11. DeHaan D.O., Tolbert M.A., Jimenez J.L. Atmospheric condensed-phase reactions of glyoxal with methylamine. Geophys. Res. Lett. 2009, 36:L11819. 10.1029/2009GL037441.
12. Donahue N.D., Kroll J.H., Pandis S.N., Robinson A.L. A two-dimensional volatility basis set - Part 2: diagnostics of organic-aerosol evolution. Atmos. Chem. Phys. 2012, 12:615-634. 10.5194/acp-12-615-2012.
13. Duto A.-L., Rude J., Aumont B. Neural network method to estimate the aqueous rate constants for the OH reactions with organic compounds. Atmos. Environ. 2003, 37:269-276.
14. Finlayson-Pitts B.J., Pitts J.N. Chemistry of the Upper & Lower Atmosphere: Theory, Experiments and Applications 2000, Academic Press, New York.
15. Froyd K.D., Murphy S.M., Murphy D.M., deGouw J.A., Eddingaas N.C., Wennberg P.A. Contribution of isoprene-derived organosulfates to free tropospheric aerosol mass. Proc. Natl. Acad. Sci. USA 2010, 107(50):21360-21365.
16. Gramatica P., Pilutti P., Papa E. Validated QSAR Prediction of OH tropospheric degradation of VOCs: splitting into training-test sets and consensus modeling. J. Chem. Infor. Comp. Sci. 2004, 44(5):1794-1802. 10.1021/ci049923u.
17. Hatch L.E., Creamean J.M., Ault A.P., Surratt J.D., Chan M.N., Seinfeld J.H., Edgerton E.S., Su Y., Prather K.A. Measurements of isoprene-derived organosulfates in ambient aerosols by aerosol time-of-flight mass spectrometry - part 1: single particle atmospheric observations in Atlanta. Environ. Sci. Technol. 2011, 45(12):5105-5111. 10.1021/es103944a.
18. Heald C.L., Kroll J.H., Jimenez J.L., Docherty K.S., DeCarlo P.F., Aiken A.C., Chen Q., Martin S.T., Farmer D.K., Artaxo P. A simplified description of the evolution of organic aerosol composition in the atmosphere. Geophys. Res. Lett. 2010, 37:L08803. 10.1029/2010GL042737.
19. Jimenez J.L., Canagaratna M.R., Donahue N.M., Prevot A.S.H., Zhang Q., Kroll J.H., DeCarlo P.F., Allan J.D., Coe H., Ng N.L., Aiken A.C., Docherty K.S., Ulbrich I.M., Grieshop A.P., Robinson A.L., Duplissy J., Smith J.D., Wilson K.R., Lanz V.A., Hueglin C., Sun Y.L., Tian J., Laaksonen A., Raatikainen T., Rautiainen J., Vaattovaara P., Ehn M., Kulmala M., Tomlinson J.M., Collins D.R., Cubison M.J., Dunlea E.,J., Huffman J.A., Onasch T.B., Alfarra M.R., Williams P.I., Bower K., Kondo Y., Schneider J., Drewnick F., Borrmann S., Weimer S., Demerjian K., Salcedo D., Cottrell L., Griffin R., Takami A., Miyoshi T., Hatakeyama S., Shimono A., Sun J.Y., Zhang Y.M., Dzepina K., Kimmel J.R., Sueper D., Jayne J.T., Herndon S.C., Trimborn A.M., Williams L.R., Wood E.C., Middlebrook A.M., Kolb C.E., Baltensperger U., Worsnop D.R. Evolution of organic aerosols in the atmosphere. Science 2009, 326:1525-1529.
20. Khan I., Brimblecombe P. Henry's law constants of low molecular weight (<130) organic acids. J. Aerosol Sci. 1992, 23(Suppl. 1):S897-S900.
21. Kristensen K., Glasius M. Organosulfates and oxidation products from biogenic hydrocarbons in fine aerosols from a forest in North West Europe during spring. Atmos. Environ. 2011, 45(27):4546-4556. 10.1016/j.atmosenv.2011.05.063.
22. Volatile Organic Compounds in the Atmosphere 2007, Blackwell Publishing, Oxford. R. Koppmann (Ed.).
23. Kroll J.H., Smith J.D., Che D.L., Kessler S.H., Worsnop D.R., Wilson K.R. Measurement of fragmentation and functionalization pathways in the heterogeneous oxidation of oxidized organic aerosol. Phys. Chem. Chem. Phys. 2009, 11:8005-8014.
24. Kroll J.H., Donahue N.M., Jimenez J.L., Kessler S.H., Canagaratna M.R., Wilson K.R., Altieri K.E., Mazzoleni L.R., Wozniak A.S., Bluhm H., Mysak E.R., Smith J.D., Kolb C.E., Worsnop D.R. Carbon oxidation state as a metric for describing the chemistry of atmospheric organic aerosol. Nat. Chem. 2011, 3:133-139. 10.1038/nchem.948.
25. Lambe A.T., Onasch T.B., Croasdale D.R., Wright J.P., Martin A.T., Franklin J.P., Massoli P., Kroll J.H., Canagaratna M.R., Brune W.H., Worsnop D.R., Davidovits P. Transitions from functionalization to fragmentation reactions of laboratory secondary organic aerosol (SOA) generated from the OH oxidation of Alkane precursors. Environ. Sci. Technol. 2012, 46(10):5430-5437. Article ASAP. 10.1021/es300274t.
26. Laskin A., Smith J.S., Laskin J. Molecular characterization of nitrogen containing organic compounds in biomass burning aerosols using high resolution mass spectrometry. Environ. Sci. Technol. 2009, 43(10):3764-3771. 10.1021/es803456n.
27. Lin M., Walker J., Geron C., Khlystov A. Organic nitrogen in PM 2.5 aerosol at a forest site in the Southeast US. Atmos. Chem. Phys. 2010, 10:2145-2157.
28. Loeffker K.W., Koehler C., Paul N., DeHaan D.O. Oligomer formation in evaporating aqueous glyoxal and methyl glyoxal solutions. Environ. Sci. Technol. 2006, 40:6318-6323.
29. Lukacs H., Gelencser A., Hoffer A., Kiss G., Horvath K., Hartyani Z. Quantitative assessment of organosulfates in size-segregated rural fine aerosol. Atmos. Chem. Phys. 2009, 9:231-238.
30. Mazzoleni L.R., Ehrmann B.M., Shen X., Marshall A.G., Collett J.L. Water-soluble atmospheric organic matter in fog: exact masses and chemical formula identification by ultrahigh-resolution fourier transform ion cyclotron resonance mass spectrometry. Environ. Sci. Technol. 2010, 44(10):3690-3697.
31. Meylan W.M., Howard P.H. Bond contribution method for estimating Henry's law constants. Environ. Toxicol. Chem. ETOCDK 1991, 10(10):1283-1293.
32. Meylan W.M., Howard P.H. Computer estimation of the atmospheric gas-phase reaction rate of organic compounds with hydroxyl radicals and ozone. Chemosphere 1993, 26:2293-2299.
33. Meylan W.M., Howard P.H. A review of quantitative structure-activity relationship methods for the prediction of atmospheric oxidation of organic chemicals. Environ. Toxicol. Chem. 2003, 22(8):1724-1732. 10.1897/01-275.
34. Miyazaki Y., Kawamura K., Jung J., Furutani H., Uematsu M. Latitudinal distributions of organic nitrogen and organic carbon in marine aerosols over the western North Pacific. Atmos. Chem. Phys. 2011, 11:3037-3049. 10.5194/acp-11-3037-2011.
35. Monod A., Doussin J.F. Structure-activity relationships for the estimation of OH-oxidation rate constants of aliphatic organic compounds in the aqueous phase: alkanes, alcohols, organic acids, and bases. Atmos. Environ. 2008, 42(33):7611-7622. 10.1016/j.atmosenv.2008.06.005.
36. Neeb P. Structure-reactivity based estimation of the rate constants for hydroxyl radical reactions with hydrocarbons. J. Atmos. Chem. 2000, 35:295-315.
37. Ng N.L., Canagaratna M.R., Zhang Q., Jimenez J.L., Tian J., Ulbrich I.M., Kroll J.H., Docherty K.S., Chhabra P.S., Bahreini R., Murphy S.M., Seinfeld J.H., Hildebrandt L., Donahue N.M., DeCarlo P.F., Lanz V.A., Prevot A.S.H., Dinar E., Rudich Y., Worsnop D.R. Organic aerosol components observed in Northern Hemispheric datasets from aerosol mass spectrometry. Atmos. Chem. Phys. 2010, 10(10):4625-4641.
38. Nguyen T.B., Bateman A.P., Bones D.L., Nizkorodov S.A., Laskin J., Laskin A. High-resolution mass spectrometry analysis of secondary organic aerosol generated by ozonolysis of isoprene. Atmos. Environ. 2010, 44:1032-1042.
39. Oberg T. A QSAR for the hydroxyl radical reaction rate constant: validation, domain of application, and prediction. Atmos. Environ. 2005, 39(12):2189-2200. 10.1016/j.atmosenv.2005.01.007.
40. Pankow J.F. Review and comparative analysis of the theories on partitioning between the gas and aerosol particulate. Atmos. Environ. 1987, 21:2275-2283.
41. Perri M.J., Lim Y.B., Seitzinger S.P., Turpin B.J. Organosulfates from glycolaldehyde in aqueous aerosols and clouds: laboratory studies. Atmos. Environ. 2010, 44(21-22):2658-2664.
42. 3 with alkenes: an update. Atmos. Environ. 2006, 40(6):1170-1179. 10.1016/j.atmosenv.2005.10.019.
43. Putman A.L., Offenberg J.H., Fisseha R., Kundu S., Rahn T.A., Mazzoleni L.R. Ultrahigh-resolution FT-ICR mass spectrometry characterization of a-pinene ozonolysis SOA. Atmos. Environ. 2012, 46:164-172.
44. Roach P.J., Laskin J., Laskin A. Molecular characterization of organic aerosols using nanospray-desorption/electrospray ionization-mass spectrometry. Anal. Chem. 2010, 82:7977-7986.
45. Rubel G.O. Partitioning of partially soluble volatiles between the vapor and liquid aerosol phase. Atmos. Environ. 1991, 25(5-6):1009-1012.
46. Schmitt-Kopplin P., Gelencser A., Dabek-Zlotorzynska E., Kiss G., Hertkorn N., Harir M., Hong Y., Gebef I. Analysis of the unresolved organic fraction in atmospheric aerosols with ultrahigh resolution mass spectrometry and nuclear magnetic resonance spectroscopy: organosulfates as photochemical smog constituents. Anal. Chem. 2010, 82:8017-8026.
47. Shiraiwa M., Ammann M., Koop T., Pöschl U. Gas uptake and chemical aging of semi-solid organic particles. Proc. Nat. Acad. Sci. 2011, 108(27):11003-11008. http://www.pnas.org/cgi/doi/10.1073/pnas.1103045108.
48. Stone E.A., Yang L., Yu L.E., Rupakheti M. Characterization of organosulfates in atmospheric aerosols at four Asian locations. Atmos. Environ. 2012, 47:323-329.
49. Sun Y.L., Zhang Q., Anastasio C., Sun J. Insights into secondary organic aerosol formed via aqueous-phase reactions of phenolic compounds based on high resolution mass spectrometry. Atmos. Chem. Phys. 2010, 10(10):4809-4822.
50. Surratt J.D., Gomez-Gonzalez Y., Chan A.W.H., Vermeylan R., Shahgholi M., Kleindienst T.E., Edney E.O., Offenberg J.H., Lewandowski M., Jaoui M., Maenhaul W., Claeys M., Flagan R.C., Seinfeld J.H. Organosulfate formation in biogenic secondary organic aerosol. J. Phys. Chem. A 2008, 112(36):8345-8378. 10.1021/jp802310p.
51. ® Windows, V. 4.10 2012, United States Environmental Protection Agency, Washington, DC, USA.
52. Virtanen A., Joutsensaari J., Koop T., Kannosto J., Yli-Pirila P., Leskinen J., Makela J., Holopainen J.K., Poschl U., Kulmala M., Worsnop D.R., Laaksonen A. An amorphous solid state of biogenic secondary organic aerosol particles. Nature 2010, 467:824-867.
53. Wang X., Gao S., Yang X., Chen H., Chen J., Zhuang G., Surratt J.D., Chan M.N., Seinfeld J.H. Evidence for high molecular weight nitrogen-containing organic salts in urban aerosols. Environ. Sci. Technol. 2010, 44(12):4441-4446.
54. Wang Y., Chen J., Li X., Wang B., Cai X., Huang L. Predicting rate constants of hydroxyl radical reactions with organic pollutants: algorithm, validation, applicability domain, and mechanistic interpretation. Atmos. Environ. 2009, 43(5):1131-1135. 10.1016/j.atmosenv.2008.11.012.
55. Williams B.J., Goldstein A.H., Kreisberg N.M., Hering S.V. In situ measurements of gas/particle-phase transitions for atmospheric semivolatile organic compounds. Proc. Nat. Acad. Sci. 2010, 107(15):6676-6681.
56. Zhang Q., Jimenez J.L., Canagaratna M.R., Ulbrich I.M., Ng S.N., Worsnop D.R., Sun Y. Understanding atmospheric organic aerosols via factor analysis of aerosol mass spectrometry: a review. Anal. Bioanal. Chem. 2011, 401:3045-3067. 10.1007/s00216-011-5355-y.
57. Zheng J., Che W., Zhong L., Shao M., Zhang L., Zhang Y., Streets D. Speciated VOC emission inventory and spatial patterns of ozone formation potential in the Pearl River Delta, China. Environ. Sci. Technol. 2009, 43:8580-8586.