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Title: Predictions of the glass transition temperature and viscosity of organic aerosols from volatility distributions

Abstract

Volatility and viscosity are important properties of organic aerosols (OA), affecting aerosol processes such as formation, evolution, and partitioning of OA. Volatility distributions of ambient OA particles have often been measured, while viscosity measurements are scarce. We have previously developed a method to estimate the glass transition temperature (Tg) of an organic compound containing carbon, hydrogen, and oxygen. Based on analysis of over 2400 organic compounds including oxygenated organic compounds, as well as nitrogen- and sulfur-containing organic compounds, we extend this method to include nitrogen- and sulfur-containing compounds based on elemental composition. In addition, parameterizations are developed to predict Tg as a function of volatility and the atomic oxygen-to-carbon ratio based on a negative correlation between Tg and volatility. This prediction method of Tg is applied to ambient observations of volatility distributions at 11 field sites. The predicted Tg values of OA under dry conditions vary mainly from 290 to 339 K and the predicted viscosities are consistent with the results of ambient particle-phase-state measurements in the southeastern US and the Amazonian rain forest. Reducing the uncertainties in measured volatility distributions would improve predictions of viscosity, especially at low relative humidity. We also predict the Tg of OA components identifiedmore » via positive matrix factorization of aerosol mass spectrometer (AMS) data. The predicted viscosity of oxidized OA is consistent with previously reported viscosity of secondary organic aerosols (SOA) derived from α-pinene, toluene, isoprene epoxydiol (IEPOX), and diesel fuel. Comparison of the predicted viscosity based on the observed volatility distributions with the viscosity simulated by a chemical transport model implies that missing low volatility compounds in a global model can lead to underestimation of OA viscosity at some sites. The relation between volatility and viscosity can be applied in the molecular corridor or volatility basis set approaches to improve OA simulations in chemical transport models by consideration of effects of particle viscosity in OA formation and evolution.« less

Authors:
; ORCiD logo; ; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Atmospheric Radiation Measurement (ARM) Data Center
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1638300
Alternate Identifier(s):
OSTI ID: 1756446
Grant/Contract Number:  
SC0018349; SC0016559; AGS-1654104; AGS-1822664
Resource Type:
Published Article
Journal Name:
Atmospheric Chemistry and Physics (Online)
Additional Journal Information:
Journal Name: Atmospheric Chemistry and Physics (Online) Journal Volume: 20 Journal Issue: 13; Journal ID: ISSN 1680-7324
Publisher:
Copernicus Publications, EGU
Country of Publication:
Germany
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES

Citation Formats

Li, Ying, Day, Douglas A., Stark, Harald, Jimenez, Jose L., and Shiraiwa, Manabu. Predictions of the glass transition temperature and viscosity of organic aerosols from volatility distributions. Germany: N. p., 2020. Web. doi:10.5194/acp-20-8103-2020.
Li, Ying, Day, Douglas A., Stark, Harald, Jimenez, Jose L., & Shiraiwa, Manabu. Predictions of the glass transition temperature and viscosity of organic aerosols from volatility distributions. Germany. https://doi.org/10.5194/acp-20-8103-2020
Li, Ying, Day, Douglas A., Stark, Harald, Jimenez, Jose L., and Shiraiwa, Manabu. Mon . "Predictions of the glass transition temperature and viscosity of organic aerosols from volatility distributions". Germany. https://doi.org/10.5194/acp-20-8103-2020.
@article{osti_1638300,
title = {Predictions of the glass transition temperature and viscosity of organic aerosols from volatility distributions},
author = {Li, Ying and Day, Douglas A. and Stark, Harald and Jimenez, Jose L. and Shiraiwa, Manabu},
abstractNote = {Volatility and viscosity are important properties of organic aerosols (OA), affecting aerosol processes such as formation, evolution, and partitioning of OA. Volatility distributions of ambient OA particles have often been measured, while viscosity measurements are scarce. We have previously developed a method to estimate the glass transition temperature (Tg) of an organic compound containing carbon, hydrogen, and oxygen. Based on analysis of over 2400 organic compounds including oxygenated organic compounds, as well as nitrogen- and sulfur-containing organic compounds, we extend this method to include nitrogen- and sulfur-containing compounds based on elemental composition. In addition, parameterizations are developed to predict Tg as a function of volatility and the atomic oxygen-to-carbon ratio based on a negative correlation between Tg and volatility. This prediction method of Tg is applied to ambient observations of volatility distributions at 11 field sites. The predicted Tg values of OA under dry conditions vary mainly from 290 to 339 K and the predicted viscosities are consistent with the results of ambient particle-phase-state measurements in the southeastern US and the Amazonian rain forest. Reducing the uncertainties in measured volatility distributions would improve predictions of viscosity, especially at low relative humidity. We also predict the Tg of OA components identified via positive matrix factorization of aerosol mass spectrometer (AMS) data. The predicted viscosity of oxidized OA is consistent with previously reported viscosity of secondary organic aerosols (SOA) derived from α-pinene, toluene, isoprene epoxydiol (IEPOX), and diesel fuel. Comparison of the predicted viscosity based on the observed volatility distributions with the viscosity simulated by a chemical transport model implies that missing low volatility compounds in a global model can lead to underestimation of OA viscosity at some sites. The relation between volatility and viscosity can be applied in the molecular corridor or volatility basis set approaches to improve OA simulations in chemical transport models by consideration of effects of particle viscosity in OA formation and evolution.},
doi = {10.5194/acp-20-8103-2020},
journal = {Atmospheric Chemistry and Physics (Online)},
number = 13,
volume = 20,
place = {Germany},
year = {Mon Jul 13 00:00:00 EDT 2020},
month = {Mon Jul 13 00:00:00 EDT 2020}
}

Journal Article:
Free Publicly Available Full Text
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https://doi.org/10.5194/acp-20-8103-2020

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Organic aerosol and global climate modelling: a review
journal, January 2005

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Reactive intermediates revealed in secondary organic aerosol formation from isoprene
journal, December 2009

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Characterization of a real-time tracer for isoprene epoxydiols-derived secondary organic aerosol (IEPOX-SOA) from aerosol mass spectrometer measurements
journal, January 2015

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On the implications of aerosol liquid water and phase separation for organic aerosol mass
journal, January 2017

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Molecular corridors and parameterizations of volatility in the chemical evolution of organic aerosols
journal, January 2016

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Evolution of Organic Aerosols in the Atmosphere
journal, December 2009


Global distribution of the effective aerosol hygroscopicity parameter for CCN activation
journal, January 2010

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Relative humidity-dependent viscosities of isoprene-derived secondary organic material and atmospheric implications for isoprene-dominant forests
journal, January 2015


Physical properties of ambient and laboratory-generated secondary organic aerosol: PHYSICAL PROPERTIES OF ORGANIC AEROSOL
journal, June 2014

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Volatility and Viscosity Are Correlated in Terpene Secondary Organic Aerosol Formed in a Flow Reactor
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Diffusion coefficients of organic molecules in sucrose–water solutions and comparison with Stokes–Einstein predictions
journal, January 2017

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Global distribution of particle phase state in atmospheric secondary organic aerosols
journal, April 2017

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Hygroscopic Influence on the Semisolid-to-Liquid Transition of Secondary Organic Materials
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A single parameter representation of hygroscopic growth and cloud condensation nucleus activity
journal, January 2007

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Timescales of secondary organic aerosols to reach equilibrium at various temperatures and relative humidities
journal, January 2019


Chamber-based insights into the factors controlling epoxydiol (IEPOX) secondary organic aerosol (SOA) yield, composition, and volatility
journal, January 2019

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Isoprene Epoxydiols as Precursors to Secondary Organic Aerosol Formation: Acid-Catalyzed Reactive Uptake Studies with Authentic Compounds
journal, November 2011

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Comparison of Approaches for Measuring and Predicting the Viscosity of Ternary Component Aerosol Particles
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Synthesis of the Southeast Atmosphere Studies: Investigating Fundamental Atmospheric Chemistry Questions
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Direct measurements of semi-volatile organic compound dynamics show near-unity mass accommodation coefficients for diverse aerosols
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Molecular and physical characteristics of aerosol at a remote free troposphere site: implications for atmospheric aging
journal, January 2018

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Molecular chemistry of organic aerosols through the application of high resolution mass spectrometry
journal, January 2011

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Volatility of organic aerosol and its components in the megacity of Paris
journal, January 2016

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Methods to extract molecular and bulk chemical information from series of complex mass spectra with limited mass resolution
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Integrating phase and composition of secondary organic aerosol from the ozonolysis of  -pinene
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Kinetically controlled glass transition measurement of organic aerosol thin films using broadband dielectric spectroscopy
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Direct Measurements of Gas/Particle Partitioning and Mass Accommodation Coefficients in Environmental Chambers
journal, September 2017

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