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

Li, Ying; Day, Douglas A.; Stark, Harald; Jimenez, Jose L.; Shiraiwa, Manabu

doi:10.5194/acp-20-8103-2020

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

Journal Article · Mon Jul 13 00:00:00 EDT 2020 · Atmospheric Chemistry and Physics (Online)

DOI:https://doi.org/10.5194/acp-20-8103-2020· OSTI ID:1638300

Li, Ying;

; Stark, Harald;

;

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 (T_g) 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 T_g as a function of volatility and the atomic oxygen-to-carbon ratio based on a negative correlation between T_g and volatility. This prediction method of T_g is applied to ambient observations of volatility distributions at 11 field sites. The predicted T_g 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 T_g 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Atmospheric Radiation Measurement (ARM) Data Center

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: SC0018349; SC0016559; AGS-1654104; AGS-1822664

OSTI ID:: 1638300

Alternate ID(s):: OSTI ID: 1756446

Journal Information:: Atmospheric Chemistry and Physics (Online), Journal Name: Atmospheric Chemistry and Physics (Online) Vol. 20 Journal Issue: 13; ISSN 1680-7324

Publisher:: Copernicus Publications, EGUCopyright Statement

Country of Publication:: Germany

Language:: English

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