Critical cluster size cannot in practice be determined by slope analysis in atmospherically relevant applications

Journal of Aerosol Science

Volumn 77, Issue , 2014, Pages 127-144

  Kupiainen Määttä, Oona ^a   Olenius, Tinja ^a   Korhonen, Hannele ^b   Malila, Jussi ^c   Dal Maso, Miikka ^d   Lehtinen, Kari ^b,c   Vehkamäki, Hanna ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

^b FINNISH METEOROLOGICAL INSTITUTE   (Finland)

^c UNIVERSITY OF EASTERN FINLAND   (Finland)

^d TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

Author keywords

Atmospheric aerosols; Data analysis; Modeling; New particle formation; Nucleation theorem

Indexed keywords

ATMOSPHERIC AEROSOLS; CLUSTER ANALYSIS; CRYSTALLIZATION; DATA REDUCTION; MODELS; MOLECULES; NUCLEATION;

CRITICAL CLUSTER; NEW PARTICLE FORMATION; NUCLEATION RATE; NUCLEATION THEOREM; PARTICLE CONCENTRATIONS; PARTICLE FORMATIONS; REALISTIC CONDITIONS; SINGLE MOLECULE;

PARTICLE SIZE ANALYSIS;

ATMOSPHERIC PARTICLE; CLUSTER ANALYSIS; CONCENTRATION (COMPOSITION); CRITICAL ANALYSIS; EXPERIMENTAL STUDY; NUCLEATION; SIMULATION;

AEROSOL; ANALYSIS; ARTICLE; ATMOSPHERE; CALCULATION; DYNAMICS; OBSERVATIONAL STUDY; PRIORITY JOURNAL; SIMULATION; SLOPE ANALYSIS;

EID: 84907311061     PISSN: 00218502     EISSN: 18791964     Source Type: Journal    
DOI: 10.1016/j.jaerosci.2014.07.005     Document Type: Article

References (65)

1. Almeida J., Schobesberger S., Kürten A., Ortega I.K., Kupiainen-Määttä O., Praplan A.P., Adamov A., Amorim A., Bianchi F., Breitenlechner M., David A., Dommen J., Donahue N.M., Downard A., Dunne E., Duplissy J., Ehrhart S., Flagan R.C., Franchin A., Guida R., Hakala J., Hansel A., Heinritzi M., Henschel H., Jokinen T., Junninen H., Kajos M., Kangasluoma J., Keskinen H., Kupc A., Kurtén T., Kvashin A.N., Laaksonen A., Lehtipalo K., Leiminger M., Leppä J., Loukonen V., Makhmutov V., Mathot S., McGrath M.J., Nieminen T., Olenius T., Onnela A., Petäjä T., Riccobono F., Riipinen I., Rissanen M., Rondo L., Ruuskanen T., Santos F.D., Sarnela N., Schallhart S., Schnitzhofer R., Seinfeld J.H., Simon M., Sipilä M., Stozhkov Y., Stratmann F., Tomé A., Tröstl J., Tsagkogeorgas G., Vaattovaara P., Viisanen Y., Virtanen A., Vrtala A., Wagner P.E., Weingartner E., Wex H., Williamson C., Wimmer D., Ye P., Yli-Juuti T., Carslaw K.S., Kulmala M., Curtius J., Baltensperger U., Worsnop D.R., Vehkamäki H., Kirkby J. Molecular understanding of sulphuric acid-amine particle nucleation in the atmosphere. Nature 2013, 502(7471):359-363. ISSN 0028-0836. 10.1038/nature12663.
2. 3 vapors. Journal of Geophysical Research 1999, 104(D19):23709-23718. 10.1029/1999JD900411.
3. Barrett J.C. A stochastic simulation of nonisothermal nucleation. Journal of Chemical Physics 2008, 128(16):164519. 10.1063/1.2913051.
4. Becker C., Reiss H. Nucleation in a nonuniform vapor. Journal of Chemical Physics 1976, 65:2066-2070. 10.1063/1.433390.
5. 2 + OH reaction. Geophysical Research Letters 2008, 35(11):L11801. ISSN 1944-8007. 10.1029/2008GL033387.
6. x. experiment and simulation. Atmospheric Environment 2012, 47:316-322. ISSN 1352-2310. 10.1016/j.atmosenv.2011.10.060.
7. Brus D., Hyvärinen A.P., Zdimal V., Lihavainen H. Homogeneous nucleation rate measurements of 1-butanol in helium. A comparative study of a thermal diffusion cloud chamber and a laminar flow diffusion chamber. Journal of Chemical Physics 2005, 122:214506. 10.1063/1.1917746.
8. Brus D., Zdimal V., Stratmann F. Homogeneous nucleation rate measurements of 1-propanol in helium. The effect of carrier gas pressure. Journal of Chemical Physics 2006, 124:164306. 10.1063/1.2185634.
9. Brus D., Hyvärinen A.-P., Viisanen Y., Kulmala M., Lihavainen H. Homogeneous nucleation of sulfuric acid and water mixture. Experimental setup and first results. Atmospheric Chemistry and Physics 2010, 10:2631-2641. 10.5194/acp-10-2631-2010.
10. Dal Maso M., Hyvärinen A., Komppula M., Tunved P., Kerminen V.-M., Lihavainen H., Viisanen Y., Hansson H.-C., Kulmala M. Annual and interannual variation in boreal forest aerosol particle number and volume concentration and their connection to particle formation. Tellus B 2008, 60(4):495-508. 10.1111/j.1600-0889.2008.00366.x.
11. Ehrhart S., Curtius J. Influence of aerosol lifetime on the interpretation of nucleation experiments with respect to the first nucleation theorem. Atmospheric Chemistry and Physics 2013, 13(22):11465-11471. 10.5194/acp-13-11465-2013.
12. 4 production and loss in the atmosphere. Journal of Geophysical Research 1993, 98(D5):9001-9010. 10.1029/93JD00031.
13. Ford I.J. Nucleation theorems, the statistical mechanics of molecular clusters, and a revision of classical nucleation theory. Physical Review E 1997, 56(5):5615-5629. 10.1103/PhysRevE.56.5615.
14. Fransen, M.A.L.J., Sachteleben, E., Hrubý, J., & Smeulders, D.M.J. (2013). Homogeneous nucleation of water in synthetic air, The 19th International Conference on Nucleation and Atmospheric Aerosol, AIP Conference Proceedings, Vol. 1527. AIP Publishing, Melville, New York, pp. 124-127. ISBN 978-0-7354-1152-4, . http://dx.doi.org/10.1063/1.4803219.
15. Ge X., Wexler A.S., Clegg S.L. Atmospheric amines-Part I. A review. Atmospheric Environment 2011, 45(3):524-546. 10.1016/j.atmosenv.2010.10.012.
16. 4. Journal of Physical Chemistry A 2000, 104(8):1715-1719. 10.1021/jp993622j.
17. Hrubý J., Viisanen Y., Strey R. Homogeneous nucleation rates for n-pentanol in argon. Determination of the critical cluster size. Journal of Chemical Physics 1996, 104(13):5181-5187. 10.1063/1.471145.
18. Kashchiev D. On the relation between nucleation work, nucleus size, and nucleation rate. Journal of Chemical Physics 1982, 76(10):5098-5102. 10.1063/1.442808.
19. Kerminen V.-M., Kulmala M. Analytical formulae connecting the "real" and the "apparent" nucleation rate and the nuclei number concentration for atmospheric nucleation events. Journal of Aerosol Science 2002, 33(4):609-622. 10.1016/S0021-8502(01)00194-X.
20. Kim Y.J., Wyslouzil B.E., Wilemski G., Wölk J., Strey R. Isothermal nucleation rates in supersonic nozzles and the properties of small water clusters. Journal of Physical Chemistry A 2004, 108:4365-4377. 10.1021/jp037030j.
21. Kirkby J., Curtius J., Almeida J., Dunne E., Duplissy J., Ehrhart S., Franchin A., Gagné S., Ickes L., Kürten A., Kupc A., Metzger A., Riccobono F., Rondo L., Schobesberger S., Tsagkogeorgas G., Wimmer D., Amorim A., Bianchi F., Breitenlechner M., David A., Dommen J., Downard A., Ehn M., Flagan R.C., Haider S., Hansel A., Hauser D., Jud W., Junninen H., Kreissl F., Kvashin A., Laaksonen A., Lehtipalo K., Lima J., Lovejoy E.R., Makhmutov V., Mathot S., Mikkilä J., Minginette P., Mogo S., Nieminen T., Onnela A., Pereira P., Petaja T., Schnitzhofer R., Seinfeld J.H., Sipilä M., Stozhkov Y., Stratmann F., Tomé A., Vanhanen J., Viisanen Y., Vrtala A., Wagner P.E., Walther H., Weingartner E., Wex H., Winkler P.M., Carslaw K.S., Worsnop D.R., Baltensperger U., Kulmala M. Role of sulphuric acid, ammonia and galactic cosmic rays in atmospheric aerosol nucleation. Nature 2011, 476:429. ISSN 0028-0836. 10.1038/nature10343.
22. Korhonen H., Lehtinen K.E.J., Kulmala M. Multicomponent aerosol dynamics model UHMA. Model development and validation. Atmospheric Chemistry and Physics 2004, 4:757-771. 10.5194/acp-4-757-2004.
23. Korhonen H., Sihto S.-L., Kerminen V.-M., Lehtinen K.E.J. Evaluation of the accuracy of analysis tools for atmospheric new particle formation. Atmospheric Chemistry and Physics 2011, 11(7):3051-3066. 10.5194/acp-11-3051-2011.
24. Korhonen H., Kerminen V.-M., Kokkola H., Lehtinen K.E.J. Estimating atmospheric nucleation rates from size distribution measurements. Analytical equations for the case of size dependent growth rates. Journal of Aerosol Science 2014, 69:13-20. ISSN 0021-8502. 10.1016/j.jaerosci.2013.11.006.
25. Kuang C., McMurry P.H., McCormick A.V., Eisele F.L. Dependence of nucleation rates on sulfuric acid vapor concentration in diverse atmospheric locations. Journal of Geophysical Research 2008, 113:D10209. 10.1029/2007JD009253.
26. Kuang C., Chen M., Zhao J., Smith J., McMurry P.H., Wang J. Size and time-resolved growth rate measurements of 1 to 5nm freshly formed atmospheric nuclei. Atmospheric Chemistry and Physics 2012, 12:3573-3589. 10.5194/acp-12-3573-2012.
27. Kulmala M., Vehkamäki H., Petäjä T., Dal Maso M., Lauri A., Kerminen V.-M., Birmili W., McMurry P.H. Formation and growth rates of ultrafine atmospheric particles. A review of observations. Journal of Aerosol Science 2004, 35:143-176. 10.1016/j.jaerosci.2003.10.003.
28. Kupiainen, O., Olenius, T., & Vehkamäki, H. (2013). Experimental setup affects the particle formation rate and its slope d(log J)/d(log C), The 19th International Conference on Nucleation and Atmospheric Aerosols, AIP Conference Proceedings, Vol. 1527. AIP Publishing, Melville, New York, pp. 246-249. ISBN 978-0-7354-1152-4, . http://dx.doi.org/10.1063/1.4803250.
29. Kupiainen-Määttä O., Olenius T., Kurtén T., Vehkamäki H. CIMS sulfuric acid detection efficiency enhanced by amines due to higher dipole moments-A computational study. Journal of Physical Chemistry A 2013, 117(51):14109-14119. 10.1021/jp4049764.
30. Kurtén T., Kuang C., Gómez P., McMurry P.H., Vehkamäki H., Ortega I.K., Noppel M., Kulmala M. The role of cluster energy nonaccommodation in atmospheric sulfuric acid nucleation. Journal of Chemical Physics 2010, 132:024304. 10.1063/1.3291213.
31. 4 as a trigger of new particle formation. Part 2. Comparison of ambient and laboratory measurements, and atmospheric implications. Atmospheric Chemistry and Physics 2008, 8(23):7255-7264. 10.5194/acp-8-7255-2008.
32. Lehtinen K.E.J., Dal Maso M., Kulmala M., Kerminen V.-M. Estimating nucleation rates from apparent particle formation rates and vice versa. Revised formulation of the Kerminen-Kulmala equation. Journal of Aerosol Science 2007, 38(9):988-994. ISSN 0021-8502. 10.1016/j.jaerosci.2007.06.009.
33. Leverentz H.R., Siepmann J.I., Truhlar D.G., Loukonen V., Vehkamäki H. Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine. Journal of Physical Chemistry A 2013, 117(18):3819-3825. 10.1021/jp402346u.
34. Li J.-S., Maksimov I.L., Wilemski G. Genuine saddle point and nucleation potential for binary systems. Physical Review E 2000, 61(5):R4710-R4713. 10.1103/PhysRevE.61.R4710.
35. Loukonen, V., Bork, N., & Vehkamäki, H. (2014a). From collisions to clusters: First steps of sulfuric acid nanocluster formation dynamics,Molecular Physics: An International Journal at the Interface BetweenChemistry and Physics, . http://dx.doi.org/10.1080/00268976.2013.877167.
36. Loukonen V., Kuo I.-F.W., McGrath M.J., Vehkamäki H. On the stability and dynamics of (sulfuric acid) (ammonia) and (sulfuric acid) (dimethylamine) clusters. A first-principles molecular dynamics investigation. Chemical Physics 2014, 428:164-174. 10.1016/j.chemphys.2013.11.014.
37. Malila, J., Lehtinen, K., Napari, I., McGraw, R., & Laaksonen, A. (2011). Coagulation scavenging of precritical clusters and the first nucleation theorem, European Aerosol Conference 2011, abstract number 4P59.
38. Malila, J., McGraw, R., Laaksonen, A., & Lehtinen, K.E.J. (2013). Repairing the first nucleation theorem: Precritical cluster losses, The 19th International Conference on Nucleation and Atmospheric Aerosols, AIP Conference Proceedings, Vol. 1527. AIP Publishing, Melville, New York, pp. 31-34. ISBN 978-0-7354-1152-4, . http://dx.doi.org/10.1063/1.4803197.
39. Malila, J., McGraw, R., Laaksonen, A., & Lehtinen, K.E.J. (2014). Kinetics of scavenging of small, nucleating clusters: First nucleation theorem and sum rules, in revision.
40. Manka A.A., Brus D., Hyvärinen A.P., Lihavainen H., Wölk J., Strey R. Homogeneous water nucleation in a laminar flow diffusion chamber. Journal of Chemical Physics 2010, 132(24):244505. 10.1063/1.3427537.
41. McGrath M.J., Olenius T., Ortega I.K., Loukonen V., Paasonen P., Kurtén T., Kulmala M., Vehkamäki H. Atmospheric cluster dynamics code. A flexible method for solution of the birth-death equations. Atmospheric Chemistry and Physics 2012, 12:2345-2355. 10.5194/acp-12-2345-2012.
42. McGraw R., Wu D.T. Kinetic extensions of the nucleation theorem. Journal of Chemical Physics 2003, 118(20):9337-9347. 10.1063/1.1565098.
43. McGraw R., Zhang R. Multivariate analysis of homogeneous nucleation rate measurements. Nucleation in the p-toluic acid/sulfuric acid/water system. Journal of Chemical Physics 2008, 128(6):064508. 10.1063/1.2830030.
44. Metzger A., Verheggen B., Dommen J., Duplissy J., Prevot A.S.H., Weingartner E., Riipinen I., Kulmala M., Spracklen D.V., Carslaw K.S., Baltensperger U. Evidence for the role of organics in aerosol particle formation under atmospheric conditions. Proceedings of the National Academy of Sciences of the United States of America 2010, 107(15):6646-6651. 10.1073/pnas.0911330107.
45. Nadykto A., Yu F., Jakovleva M., Herb J., Xu Y. Amines in the earth's atmosphere. A density functional theory study of the thermochemistry of pre-nucleation clusters. Entropy 2011, 13:554-569. 10.3390/e13020554.
46. Nielsen A.E. Kinetics of Precipitation. International Series of Monographs in Analytical Chemistry 1964, Vol. 18. Pergamon Press, Oxford.
47. Olenius T., Kupiainen-Määttä O., Ortega I.K., Kurtén T., Vehkamäki H. Free energy barrier in the growth of sulfuric acid-ammonia and sulfuric acid-dimethylamine clusters. Journal of Chemical Physics 2013, 139(8):084312. 10.1063/1.4819024.
48. Olenius T., Schobesberger S., Kupiainen-Määttä O., Franchin A., Junninen H., Ortega I.K., Kurtén T., Loukonen V., Worsnop D.R., Kulmala M., Vehkamäki H. Comparing simulated and experimental molecular cluster distributions. Faraday Discussions 2013, 165:75-89. 10.1039/c3fd00031a.
49. Ortega I.K., Kupiainen O., Kurtén T., Olenius T., Wilkman O., McGrath M.J., Loukonen V., Vehkamäki H. From quantum chemical formation free energies to evaporation rates. Atmospheric Chemistry and Physics 2012, 12:225-235. 10.5194/acp-12-225-2012.
50. Riipinen I., Sihto S.-L., Kulmala M., Arnold F., Dal Maso M., Birmili W., Saarnio K., Teinilä K., Kerminen V.-M., Laaksonen A., Lehtinen K.E.J. Connections between atmospheric sulphuric acid and new particle formation during QUEST III-IV campaigns in Heidelberg and Hyytiälä. Atmospheric Chemistry and Physics 2007, 7:1899-1914. 10.5194/acp-7-1899-2007.
51. Shampine L., Reichelt M. The MATLAB ODE suite. SIAM Journal on Scientific Computing 1997, 18(1):1-22. 10.1137/S1064827594276424.
52. Sihto S.-L., Kulmala M., Kerminen V.-M., Dal Maso M., Petäjä T., Riipinen I., Korhonen H., Arnold F., Janson R., Boy M., Laaksonen A., Lehtinen K.E.J. Atmospheric sulphuric acid and aerosol formation. Implications from atmospheric measurements for nucleation and early growth mechanisms. Atmospheric Chemistry and Physics 2006, 6:4079-4091. 10.5194/acp-6-4079-2006.
53. Sipilä M., Berndt T., Petäjä T., Brus D., Vanhanen J., Stratmann F., Patokoski J., Mauldin R.L., Hyvärinen A.-P., Lihavainen H., Kulmala M. The role of sulfuric acid in atmospheric nucleation. Science 2010, 327:1243-1246. 10.1126/science.1180315.
54. Strey R., Viisanen Y. Measurement of the molecular content of binary nuclei-Use of the nucleation rate surface for ethanol-hexanol. Journal of Chemical Physics 1993, 99(6):4693-4704. 10.1063/1.466067.
55. Su T., Chesnavich W.J. Parametrization of the ion-polar molecule collision rate constant by trajectory calculations. Journal of Chemical Physics 1982, 76(10):5183-5185. 10.1063/1.442828.
56. Vehkamäki H., Ford I.J. Excess energies of n- and i-octane molecular clusters. Journal of Chemical Physics 2001, 114(13):5509-5513. 10.1063/1.1351874.
57. Vehkamäki H., McGrath M.J., Kurtén T., Julin J., Lehtinen K.E.J., Kulmala M. Rethinking the application of the first nucleation theorem to particle formation. Journal of Chemical Physics 2012, 136:094107. 10.1063/1.3689227.
58. Viisanen Y., Strey R. Homogeneous nucleation rates for n-butanol. Journal of Chemical Physics 1994, 101(9):7835-7843. 10.1063/1.468208.
59. Weber R.J., Marti J.J., McMurry P.H., Eisele F.L., Tanner D.J., Jefferson A. Measured atmospheric new particle formation rates. Implications for nucleation mechanisms. Chemical Engineering Communications. 1996, 151:53-64. 10.1080/00986449608936541.
60. Wyslouzil B.E., Wilemski G. Binary nucleation kinetics. II. Numerical solution of the birth-death equations. Journal of Chemical Physics 1995, 103(3):1137-1151. 10.1063/1.469824.
61. Wyslouzil B.E, Wilemski G. Binary nucleation kinetics. III. Transient behavior and time lags. Journal of Chemical Physics 1996, 105(3):1090-1100. 10.1063/1.471953.
62. 2 + OH reaction. Evaluation of the experimental setup and preliminary results. Atmospheric Chemistry and Physics 2008, 8:4997-5016. 10.5194/acp-8-4997-2008.
63. Zhang R. Getting to the critical nucleus of aerosol formation. Science 2010, 328:1366-1367. 10.1126/science.1189732.
64. Zhang R., Khalizov A., Wang L., Hu M., Xu W. Nucleation and growth of nanoparticles in the atmosphere. Chemical Reviews 2012, 112:1957-2011. 10.1021/cr2001756.
65. Zollner J.H., Glasoe W.A., Panta B., Carlson K.K., McMurry P.H., Hanson D.R. Sulfuric acid nucleation. Power dependencies, variation with relative humidity, and effect of bases. Atmospheric Chemistry and Physics 2012, 12:4399-4411. 10.5194/acp-12-4399-2012.