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Title: Optimization of process models for determining volatility distribution and viscosity of organic aerosols from isothermal particle evaporation data

Journal Article · · Atmospheric Chemistry and Physics (Online)

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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC); Academy of Finland; National Science Foundation (NSF)
Grant/Contract Number:
AC02-05CH11231; 307331; 299544; NE/M004600/1; AGS-1654104
OSTI ID:
1580894
Journal Information:
Atmospheric Chemistry and Physics (Online), Vol. 19, Issue 14; ISSN 1680-7324
Publisher:
European Geosciences UnionCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

References (50)

A reference data set for validating vapor pressure measurement techniques: homologous series of polyethylene glycols journal January 2018
Evolution of Organic Aerosols in the Atmosphere journal December 2009
The formation, properties and impact of secondary organic aerosol: current and emerging issues journal January 2009
Factors controlling the evaporation of secondary organic aerosol from α‐pinene ozonolysis journal March 2017
Simultaneous Analysis of the Equilibrium Hygroscopicity and Water Transport Kinetics of Liquid Aerosol journal May 2013
Global distribution of particle phase state in atmospheric secondary organic aerosols journal April 2017
Evaporation Kinetics of Laboratory-Generated Secondary Organic Aerosols at Elevated Relative Humidity journal December 2014
The viscosity of atmospherically relevant organic particles journal March 2018
Statistical inversion and Monte Carlo sampling methods in electrical impedance tomography journal October 2000
Light scattering from water droplets in the geometrical optics approximation journal January 1981
An Analytical Expression For the Rate of Binary Condensational Particle Growth journal June 1993
Experimental determination of chemical diffusion within secondary organic aerosol particles journal January 2013
The AeroCom evaluation and intercomparison of organic aerosol in global models journal January 2014
Accurate Measurements of Aerosol Hygroscopic Growth over a Wide Range in Relative Humidity journal June 2016
An amorphous solid state of biogenic secondary organic aerosol particles journal October 2010
The transition from liquid to solid-like behaviour in ultrahigh viscosity aerosol particles journal January 2013
Ozone uptake on glassy, semi-solid and liquid organic matter and the role of reactive oxygen intermediates in atmospheric aerosol chemistry journal January 2016
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
Inverse modelling of Köhler theory – Part 1: A response surface analysis of CCN spectra with respect to surface-active organic species journal January 2016
Stan : A Probabilistic Programming Language journal January 2017
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
Bayesian Data Analysis book November 2013
Mass transfer from a drop—II. Theoretical analysis of temperature dependent mass flux correlation journal June 1995
Adsorptive uptake of water by semisolid secondary organic aerosols: Water uptake of SOA journal April 2015
Lability of secondary organic particulate matter journal October 2016
A model for particle formation and growth in the atmosphere with molecular resolution in size journal January 2003
Measurements and Predictions of Binary Component Aerosol Particle Viscosity journal October 2016
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients journal January 2008
Equation of State Calculations by Fast Computing Machines journal June 1953
Influence of organic compound functionality on aerosol hygroscopicity: dicarboxylic acids, alkyl-substituents, sugars and amino acids journal January 2017
Bayesian estimation of seasonal course of canopy leaf area index from hyperspectral satellite data journal March 2018
Saturation Vapor Pressures and Transition Enthalpies of Low-Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic Acids to Complex Mixtures journal February 2015
Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen journal January 1905
Viscosity of  -pinene secondary organic material and implications for particle growth and reactivity journal April 2013
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
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
Evaporation kinetics and phase of laboratory and ambient secondary organic aerosol journal January 2011
Thermorheologically simple materials: A bayesian framework for model calibration and validation journal August 2017
The rate of equilibration of viscous aerosol particles journal January 2016
Time-Resolved Measurements of the Evaporation of Volatile Components from Single Aerosol Droplets journal June 2012
Coupled Partitioning, Dilution, and Chemical Aging of Semivolatile Organics journal April 2006
Organic aerosol and global climate modelling: a review journal January 2005
The AeroCom evaluation and intercomparison of organic aerosol in global models journal January 2014
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients text January 2008
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
A reference data set for validating vapor pressure measurement techniques: Homologous series of polyethylene glycols text January 2018
Organic aerosol and global climate modelling: a review journal January 2004
The formation, properties and impact of secondary organic aerosol: current and emerging issues text January 2009
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
Influence of Organic Compound Functionality on Aerosol Hygroscopicity: Dicarboxylic Acids, Alkyl-Substituents, Sugars and Amino Acids dataset January 2017

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