Optimization of process models for determining volatility distribution and viscosity of organic aerosols from isothermal particle evaporation data
Abstract
The composition of organic aerosol under different ambient conditions as well as their phase state have been a subject of intense study in recent years. One way to study particle properties is to measure the particle size shrinkage in a diluted environment at isothermal conditions. From these measurements it is possible to separate the fraction of low-volatility compounds from high-volatility compounds. In this work, we analyse and evaluate a method for obtaining particle composition and viscosity from measurements using process models coupled with input optimization algorithms. Two optimization methods, the Monte Carlo genetic algorithm and Bayesian inference, are used together with process models describing the dynamics of particle evaporation. The process model optimization scheme in inferring particle composition in a volatility-basis-set sense and composition-dependent particle viscosity is tested with artificially generated data sets and real experimental data. Optimizing model input so that the output matches these data yields a good match for the estimated quantities. Both optimization methods give equally good results when they are used to estimate particle composition to artificially test data. Finally, the timescale of the experiments and the initial particle size are found to be important in defining the range of values that can be identifiedmore »
- Authors:
-
- Univ. of Eastern Finland, Kuopio (Finland)
- Univ. of Bristol (United Kingdom)
- Finnish Meteorological Inst., Kuopio (Finland)
- Univ. of California, Irvine, CA (United States)
- Univ. of Eastern Finland, Kuopio (Finland); Finnish Meteorological Inst., Kuopio (Finland)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); Academy of Finland; National Science Foundation (NSF)
- OSTI Identifier:
- 1580894
- Grant/Contract Number:
- AC02-05CH11231; 307331; 299544; NE/M004600/1; AGS-1654104
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Atmospheric Chemistry and Physics (Online)
- Additional Journal Information:
- Journal Name: Atmospheric Chemistry and Physics (Online); Journal Volume: 19; Journal Issue: 14; Journal ID: ISSN 1680-7324
- Publisher:
- European Geosciences Union
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Tikkanen, Olli-Pekka, Hämäläinen, Väinö, Rovelli, Grazia, Lipponen, Antti, Shiraiwa, Manabu, Reid, Jonathan P., Lehtinen, Kari E. J., and Yli-Juuti, Taina. Optimization of process models for determining volatility distribution and viscosity of organic aerosols from isothermal particle evaporation data. United States: N. p., 2019.
Web. doi:10.5194/acp-19-9333-2019.
Tikkanen, Olli-Pekka, Hämäläinen, Väinö, Rovelli, Grazia, Lipponen, Antti, Shiraiwa, Manabu, Reid, Jonathan P., Lehtinen, Kari E. J., & Yli-Juuti, Taina. Optimization of process models for determining volatility distribution and viscosity of organic aerosols from isothermal particle evaporation data. United States. https://doi.org/10.5194/acp-19-9333-2019
Tikkanen, Olli-Pekka, Hämäläinen, Väinö, Rovelli, Grazia, Lipponen, Antti, Shiraiwa, Manabu, Reid, Jonathan P., Lehtinen, Kari E. J., and Yli-Juuti, Taina. Mon .
"Optimization of process models for determining volatility distribution and viscosity of organic aerosols from isothermal particle evaporation data". United States. https://doi.org/10.5194/acp-19-9333-2019. https://www.osti.gov/servlets/purl/1580894.
@article{osti_1580894,
title = {Optimization of process models for determining volatility distribution and viscosity of organic aerosols from isothermal particle evaporation data},
author = {Tikkanen, Olli-Pekka and Hämäläinen, Väinö and Rovelli, Grazia and Lipponen, Antti and Shiraiwa, Manabu and Reid, Jonathan P. and Lehtinen, Kari E. J. and Yli-Juuti, Taina},
abstractNote = {The composition of organic aerosol under different ambient conditions as well as their phase state have been a subject of intense study in recent years. One way to study particle properties is to measure the particle size shrinkage in a diluted environment at isothermal conditions. From these measurements it is possible to separate the fraction of low-volatility compounds from high-volatility compounds. In this work, we analyse and evaluate a method for obtaining particle composition and viscosity from measurements using process models coupled with input optimization algorithms. Two optimization methods, the Monte Carlo genetic algorithm and Bayesian inference, are used together with process models describing the dynamics of particle evaporation. The process model optimization scheme in inferring particle composition in a volatility-basis-set sense and composition-dependent particle viscosity is tested with artificially generated data sets and real experimental data. Optimizing model input so that the output matches these data yields a good match for the estimated quantities. Both optimization methods give equally good results when they are used to estimate particle composition to artificially test data. Finally, the timescale of the experiments and the initial particle size are found to be important in defining the range of values that can be identified for the properties from the optimization.},
doi = {10.5194/acp-19-9333-2019},
journal = {Atmospheric Chemistry and Physics (Online)},
number = 14,
volume = 19,
place = {United States},
year = {Mon Jul 22 00:00:00 EDT 2019},
month = {Mon Jul 22 00:00:00 EDT 2019}
}
Web of Science
Works referenced in this record:
A reference data set for validating vapor pressure measurement techniques: homologous series of polyethylene glycols
journal, January 2018
- Krieger, Ulrich K.; Siegrist, Franziska; Marcolli, Claudia
- Atmospheric Measurement Techniques, Vol. 11, Issue 1
Evolution of Organic Aerosols in the Atmosphere
journal, December 2009
- Jimenez, J. L.; Canagaratna, M. R.; Donahue, N. M.
- Science, Vol. 326, Issue 5959
The formation, properties and impact of secondary organic aerosol: current and emerging issues
journal, January 2009
- Hallquist, M.; Wenger, J. C.; Baltensperger, U.
- Atmospheric Chemistry and Physics, Vol. 9, Issue 14
Factors controlling the evaporation of secondary organic aerosol from α‐pinene ozonolysis
journal, March 2017
- Yli‐Juuti, Taina; Pajunoja, Aki; Tikkanen, Olli‐Pekka
- Geophysical Research Letters, Vol. 44, Issue 5
Simultaneous Analysis of the Equilibrium Hygroscopicity and Water Transport Kinetics of Liquid Aerosol
journal, May 2013
- Davies, James F.; Haddrell, Allen E.; Rickards, Andrew M. J.
- Analytical Chemistry, Vol. 85, Issue 12
Global distribution of particle phase state in atmospheric secondary organic aerosols
journal, April 2017
- Shiraiwa, Manabu; Li, Ying; Tsimpidi, Alexandra P.
- Nature Communications, Vol. 8, Issue 1
Evaporation Kinetics of Laboratory-Generated Secondary Organic Aerosols at Elevated Relative Humidity
journal, December 2014
- Wilson, Jacqueline; Imre, Dan; Beránek, Josef
- Environmental Science & Technology, Vol. 49, Issue 1
The viscosity of atmospherically relevant organic particles
journal, March 2018
- Reid, Jonathan P.; Bertram, Allan K.; Topping, David O.
- Nature Communications, Vol. 9, Issue 1
Statistical inversion and Monte Carlo sampling methods in electrical impedance tomography
journal, October 2000
- Kaipio, Jari P.; Kolehmainen, Ville; Somersalo, Erkki
- Inverse Problems, Vol. 16, Issue 5
Light scattering from water droplets in the geometrical optics approximation
journal, January 1981
- Glantschnig, Werner J.; Chen, Sow-Hsin
- Applied Optics, Vol. 20, Issue 14
An Analytical Expression For the Rate of Binary Condensational Particle Growth
journal, June 1993
- Kulmala, M.; Vesala, T.; Wagner, P. E.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 441, Issue 1913
Experimental determination of chemical diffusion within secondary organic aerosol particles
journal, January 2013
- Abramson, Evan; Imre, Dan; Beránek, Josef
- Physical Chemistry Chemical Physics, Vol. 15, Issue 8
The AeroCom evaluation and intercomparison of organic aerosol in global models
journal, January 2014
- Tsigaridis, K.; Daskalakis, N.; Kanakidou, M.
- Atmospheric Chemistry and Physics, Vol. 14, Issue 19
Accurate Measurements of Aerosol Hygroscopic Growth over a Wide Range in Relative Humidity
journal, June 2016
- Rovelli, Grazia; Miles, Rachael E. H.; Reid, Jonathan P.
- The Journal of Physical Chemistry A, Vol. 120, Issue 25
An amorphous solid state of biogenic secondary organic aerosol particles
journal, October 2010
- Virtanen, Annele; Joutsensaari, Jorma; Koop, Thomas
- Nature, Vol. 467, Issue 7317
The transition from liquid to solid-like behaviour in ultrahigh viscosity aerosol particles
journal, January 2013
- Power, R. M.; Simpson, S. H.; Reid, J. P.
- Chemical Science, Vol. 4, Issue 6
Ozone uptake on glassy, semi-solid and liquid organic matter and the role of reactive oxygen intermediates in atmospheric aerosol chemistry
journal, January 2016
- Berkemeier, Thomas; Steimer, Sarah S.; Krieger, Ulrich K.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 18
Kinetic multi-layer model of gas-particle interactions in aerosols and clouds (KM-GAP): linking condensation, evaporation and chemical reactions of organics, oxidants and water
journal, January 2012
- Shiraiwa, M.; Pfrang, C.; Koop, T.
- Atmospheric Chemistry and Physics, Vol. 12, Issue 5
Inverse modelling of Köhler theory – Part 1: A response surface analysis of CCN spectra with respect to surface-active organic species
journal, January 2016
- Lowe, Samuel; Partridge, Daniel G.; Topping, David
- Atmospheric Chemistry and Physics, Vol. 16, Issue 17
Stan : A Probabilistic Programming Language
journal, January 2017
- Carpenter, Bob; Gelman, Andrew; Hoffman, Matthew D.
- Journal of Statistical Software, Vol. 76, Issue 1
New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups
journal, January 2011
- Zuend, A.; Marcolli, C.; Booth, A. M.
- Atmospheric Chemistry and Physics, Vol. 11, Issue 17
Mass transfer from a drop—II. Theoretical analysis of temperature dependent mass flux correlation
journal, June 1995
- Kulmala, Markku; Vesala, Timo; Schwarz, Jaroslav
- International Journal of Heat and Mass Transfer, Vol. 38, Issue 9
Adsorptive uptake of water by semisolid secondary organic aerosols: Water uptake of SOA
journal, April 2015
- Pajunoja, Aki; Lambe, Andrew T.; Hakala, Jani
- Geophysical Research Letters, Vol. 42, Issue 8
Lability of secondary organic particulate matter
journal, October 2016
- Liu, Pengfei; Li, Yong Jie; Wang, Yan
- Proceedings of the National Academy of Sciences, Vol. 113, Issue 45
A model for particle formation and growth in the atmosphere with molecular resolution in size
journal, January 2003
- Lehtinen, K. E. J.; Kulmala, M.
- Atmospheric Chemistry and Physics, Vol. 3, Issue 1
Measurements and Predictions of Binary Component Aerosol Particle Viscosity
journal, October 2016
- Song, Young Chul; Haddrell, Allen E.; Bzdek, Bryan R.
- The Journal of Physical Chemistry A, Vol. 120, Issue 41
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients
journal, January 2008
- Zuend, A.; Marcolli, C.; Luo, B. P.
- Atmospheric Chemistry and Physics, Vol. 8, Issue 16
Equation of State Calculations by Fast Computing Machines
journal, June 1953
- Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N.
- The Journal of Chemical Physics, Vol. 21, Issue 6
Influence of organic compound functionality on aerosol hygroscopicity: dicarboxylic acids, alkyl-substituents, sugars and amino acids
journal, January 2017
- Marsh, Aleksandra; Miles, Rachael E. H.; Rovelli, Grazia
- Atmospheric Chemistry and Physics, Vol. 17, Issue 9
Bayesian estimation of seasonal course of canopy leaf area index from hyperspectral satellite data
journal, March 2018
- Varvia, Petri; Rautiainen, Miina; Seppänen, Aku
- Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 208
Saturation Vapor Pressures and Transition Enthalpies of Low-Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic Acids to Complex Mixtures
journal, February 2015
- Bilde, Merete; Barsanti, Kelley; Booth, Murray
- Chemical Reviews, Vol. 115, Issue 10
Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen
journal, January 1905
- Einstein, A.
- Annalen der Physik, Vol. 322, Issue 8
Viscosity of -pinene secondary organic material and implications for particle growth and reactivity
journal, April 2013
- Renbaum-Wolff, L.; Grayson, J. W.; Bateman, A. P.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 20
Technical note: Monte Carlo genetic algorithm (MCGA) for model analysis of multiphase chemical kinetics to determine transport and reaction rate coefficients using multiple experimental data sets
journal, January 2017
- Berkemeier, Thomas; Ammann, Markus; Krieger, Ulrich K.
- Atmospheric Chemistry and Physics, Vol. 17, Issue 12
Multiphase Chemical Kinetics of OH Radical Uptake by Molecular Organic Markers of Biomass Burning Aerosols: Humidity and Temperature Dependence, Surface Reaction, and Bulk Diffusion
journal, November 2014
- Arangio, Andrea M.; Slade, Jonathan H.; Berkemeier, Thomas
- The Journal of Physical Chemistry A, Vol. 119, Issue 19
Evaporation kinetics and phase of laboratory and ambient secondary organic aerosol
journal, January 2011
- Vaden, T. D.; Imre, D.; Beranek, J.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 6
Thermorheologically simple materials: A bayesian framework for model calibration and validation
journal, August 2017
- Hernández, W. P.; Castello, D. A.; Roitman, N.
- Journal of Sound and Vibration, Vol. 402
The rate of equilibration of viscous aerosol particles
journal, January 2016
- O'Meara, Simon; Topping, David O.; McFiggans, Gordon
- Atmospheric Chemistry and Physics, Vol. 16, Issue 8
Time-Resolved Measurements of the Evaporation of Volatile Components from Single Aerosol Droplets
journal, June 2012
- Davies, James F.; Haddrell, Allen E.; Reid, Jonathan P.
- Aerosol Science and Technology, Vol. 46, Issue 6
Coupled Partitioning, Dilution, and Chemical Aging of Semivolatile Organics
journal, April 2006
- Donahue, N. M.; Robinson, A. L.; Stanier, C. O.
- Environmental Science & Technology, Vol. 40, Issue 8
Organic aerosol and global climate modelling: a review
journal, January 2005
- Kanakidou, M.; Seinfeld, J. H.; Pandis, S. N.
- Atmospheric Chemistry and Physics, Vol. 5, Issue 4
The AeroCom evaluation and intercomparison of organic aerosol in global models
journal, January 2014
- Tsigaridis, K.; Daskalakis, N.; Kanakidou, M.
- Atmospheric Chemistry and Physics Discussions, Vol. 14, Issue 5
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients
text, January 2008
- Zuend, Andreas; Marcolli, Claudia; Luo, Beiping P.
- ETH Zurich
Technical note: Monte Carlo genetic algorithm (MCGA) for model analysis of multiphase chemical kinetics to determine transport and reaction rate coefficients using multiple experimental data sets
text, January 2017
- Thomas, Berkemeier,; Markus, Ammann,; K., Krieger, Ulrich
- ETH Zurich
A reference data set for validating vapor pressure measurement techniques: Homologous series of polyethylene glycols
text, January 2018
- K., Krieger, Ulrich; Franziska, Siegrist,; Claudia, Marcolli,
- ETH Zurich
Organic aerosol and global climate modelling: a review
journal, January 2004
- Kanakidou, M.; Seinfeld, J. H.; Pandis, S. N.
- Atmospheric Chemistry and Physics Discussions, Vol. 4, Issue 5
The formation, properties and impact of secondary organic aerosol: current and emerging issues
text, January 2009
- Y., Rudich,; M., Jang,; A. S. H., Prevot,
- Copernicus Publications
New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups
text, January 2011
- Zuend, Andreas; Marcolli, Claudia; Booth, A. M.
- ETH Zurich
Influence of Organic Compound Functionality on Aerosol Hygroscopicity: Dicarboxylic Acids, Alkyl-Substituents, Sugars and Amino Acids
dataset, January 2017
- Rovelli, Grazia; Marsh, Aleksandra; Cowling, Alexander G.
- University of Bristol