Predicting the glass transition temperature and viscosity of secondary organic material using molecular composition

DeRieux, Wing-Sy Wong; Li, Ying; Lin, Peng; Laskin, Julia; Laskin, Alexander; Bertram, Allan K.; Nizkorodov, Sergey A.; Shiraiwa, Manabu

doi:10.5194/acp-18-6331-2018

Title: Predicting the glass transition temperature and viscosity of secondary organic material using molecular composition

Journal Article · Fri May 04 00:00:00 EDT 2018 · Atmospheric Chemistry and Physics (Online)

DOI:https://doi.org/10.5194/acp-18-6331-2018· OSTI ID:1457069

DeRieux, Wing-Sy Wong; Li, Ying;

; Laskin, Julia;

;

; Shiraiwa, Manabu

Secondary organic aerosol (SOA) accounts for a large fraction of submicron particles in the atmosphere. SOA can occur in amorphous solid or semi-solid phase states depending on chemical composition, relative humidity (RH), and temperature. The phase transition between amorphous solid and semi-solid states occurs at the glass transition temperature (T_g). We have recently developed a method to estimate T_g of pure compounds containing carbon, hydrogen, and oxygen atoms (CHO compounds) with molar mass less than 450 g mol^-1 based on their molar mass and atomic O : C ratio. In this study, we refine and extend this method for CH and CHO compounds with molar mass up to ~1100 g mol^-1 using the number of carbon, hydrogen, and oxygen atoms. We predict viscosity from the T_g-scaled Arrhenius plot of fragility (viscosity vs. T_g/T) as a function of the fragility parameter D. We compiled D values of organic compounds from the literature and found that D approaches a lower limit of ~10 (±1.7) as the molar mass increases. We estimated the viscosity of α-pinene and isoprene SOA as a function of RH by accounting for the hygroscopic growth of SOA and applying the Gordon–Taylor mixing rule, reproducing previously published experimental measurements very well. Sensitivity studies were conducted to evaluate impacts of T_g, D, the hygroscopicity parameter (κ), and the Gordon–Taylor constant on viscosity predictions. The viscosity of toluene SOA was predicted using the elemental composition obtained by high-resolution mass spectrometry (HRMS), resulting in a good agreement with the measured viscosity. We also estimated the viscosity of biomass burning particles using the chemical composition measured by HRMS with two different ionization techniques: electrospray ionization (ESI) and atmospheric pressure photoionization (APPI). Due to differences in detected organic compounds and signal intensity, predicted viscosities at low RH based on ESI and APPI measurements differ by 2–5 orders of magnitude. Complementary measurements of viscosity and chemical composition are desired to further constrain RH-dependent viscosity in future studies.

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Research Organization:: Univ. of California, Irvine, CA (United States); Purdue Univ., West Lafayette, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER); National Science Foundation (NSF); National Oceanic and Atmospheric Administration (NOAA) (United States)

Grant/Contract Number:: SC0018349; AGS-1654104; NA16OAR4310101; NA16OAR4310102

OSTI ID:: 1457069

Alternate ID(s):: OSTI ID: 1501916

Journal Information:: Atmospheric Chemistry and Physics (Online), Journal Name: Atmospheric Chemistry and Physics (Online) Vol. 18 Journal Issue: 9; ISSN 1680-7324

Publisher:: Copernicus Publications, EGUCopyright Statement

Country of Publication:: Germany

Language:: English

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Cited by: 93 works

Citation information provided by
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References (138)

Temperature effects on multiphase reactions of organic molecular markers: A modeling study Pratap, Vikram; Chen, Ying; Yao, Guangming Atmospheric Environment, Vol. 179 https://doi.org/10.1016/j.atmosenv.2018.02.009	journal	April 2018
Formation of Oligomers in Secondary Organic Aerosol Tolocka, Michael P.; Jang, Myoseon; Ginter, Joy M. Environmental Science & Technology, Vol. 38, Issue 5 https://doi.org/10.1021/es035030r	journal	March 2004
Competition between water uptake and ice nucleation by glassy organic aerosol particles Berkemeier, T.; Shiraiwa, M.; Pöschl, U. Atmospheric Chemistry and Physics, Vol. 14, Issue 22 https://doi.org/10.5194/acp-14-12513-2014	journal	January 2014
Aerosol optical properties and trace gas emissions by PAX and OP-FTIR for laboratory-simulated western US wildfires during FIREX Selimovic, Vanessa; Yokelson, Robert J.; Warneke, Carsten Atmospheric Chemistry and Physics, Vol. 18, Issue 4 https://doi.org/10.5194/acp-18-2929-2018	journal	January 2018
A New Method to Measure Aerosol Particle Bounce Using a Cascade Electrical Low Pressure Impactor Jain, Shashank; Petrucci, Giuseppe A. Aerosol Science and Technology, Vol. 49, Issue 6 https://doi.org/10.1080/02786826.2015.1036393	journal	April 2015
Multi-generational oxidation model to simulate secondary organic aerosol in a 3-D air quality model Jathar, S. H.; Cappa, C. D.; Wexler, A. S. Geoscientific Model Development, Vol. 8, Issue 8 https://doi.org/10.5194/gmd-8-2553-2015	journal	January 2015
Systematic study of the glass transition in polyhydric alcohols Nakanishi, Masahiro; Nozaki, Ryusuke Physical Review E, Vol. 83, Issue 5 https://doi.org/10.1103/PhysRevE.83.051503	journal	May 2011
Evolution of organic aerosol mass spectra upon heating: implications for OA phase and partitioning behavior Cappa, C. D.; Wilson, K. R. Atmospheric Chemistry and Physics, Vol. 11, Issue 5 https://doi.org/10.5194/acp-11-1895-2011	journal	January 2011
Melting and transition phenomena in some polyester-urethanes Onder, K.; Peters, R. H.; Spark, L. C. Polymer, Vol. 13, Issue 3 https://doi.org/10.1016/S0032-3861(72)80008-9	journal	March 1972
The transition from liquid to solid-like behaviour in ultrahigh viscosity aerosol particles Power, R. M.; Simpson, S. H.; Reid, J. P. Chemical Science, Vol. 4, Issue 6 https://doi.org/10.1039/c3sc50682g	journal	January 2013
Size distribution dynamics reveal particle-phase chemistry in organic aerosol formation Shiraiwa, M.; Yee, L. D.; Schilling, K. A. Proceedings of the National Academy of Sciences, Vol. 110, Issue 29 https://doi.org/10.1073/pnas.1307501110	journal	July 2013
Quantifying trace gas uptake to tropospheric aerosol: recent advances and remaining challenges Abbatt, J. P. D.; Lee, A. K. Y.; Thornton, J. A. Chemical Society Reviews, Vol. 41, Issue 19 https://doi.org/10.1039/c2cs35052a	journal	January 2012
Emulsified and Liquid–Liquid Phase-Separated States of α-Pinene Secondary Organic Aerosol Determined Using Aerosol Optical Tweezers Gorkowski, Kyle; Donahue, Neil M.; Sullivan, Ryan C. Environmental Science & Technology, Vol. 51, Issue 21 https://doi.org/10.1021/acs.est.7b03250	journal	October 2017
Particle Phase Acidity and Oligomer Formation in Secondary Organic Aerosol Gao, Song; Ng, Nga L.; Keywood, Melita Environmental Science & Technology, Vol. 38, Issue 24 https://doi.org/10.1021/es049125k	journal	December 2004
Quantifying water diffusion in high-viscosity and glassy aqueous solutions using a Raman isotope tracer method Price, H. C.; Murray, B. J.; Mattsson, J. Atmospheric Chemistry and Physics, Vol. 14, Issue 8 https://doi.org/10.5194/acp-14-3817-2014	journal	January 2014
The effect of hydroxyl functional groups and molar mass on the viscosity of non-crystalline organic and organic–water particles Grayson, James W.; Evoy, Erin; Song, Mijung Atmospheric Chemistry and Physics, Vol. 17, Issue 13 https://doi.org/10.5194/acp-17-8509-2017	journal	January 2017
Estimating the Viscosity Range of SOA Particles Based on Their Coalescence Time Pajunoja, Aki; Malila, Jussi; Hao, Liqing Aerosol Science and Technology, Vol. 48, Issue 2 https://doi.org/10.1080/02786826.2013.870325	journal	December 2013
Ultra-slow water diffusion in aqueous sucrose glasses Zobrist, Bernhard; Soonsin, Vacharaporn; Luo, Bei P. Physical Chemistry Chemical Physics, Vol. 13, Issue 8 https://doi.org/10.1039/c0cp01273d	journal	January 2011
Second‐Order Transition Temperatures and Related Properties of Polystyrene. I. Influence of Molecular Weight Fox, Thomas G.; Flory, Paul J. Journal of Applied Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699711	journal	June 1950
The Vogel−Fulcher−Tamman Equation Investigated by Atomistic Simulation with Regard to the Adam−Gibbs Model Metatla, Noureddine; Soldera, Armand Macromolecules, Vol. 40, Issue 26 https://doi.org/10.1021/ma071788+	journal	December 2007
Ultrahigh-resolution FT-ICR mass spectrometry characterization of α-pinene ozonolysis SOA Putman, Annie L.; Offenberg, John H.; Fisseha, Rebeka Atmospheric Environment, Vol. 46 https://doi.org/10.1016/j.atmosenv.2011.10.003	journal	January 2012
On the Mixing and Evaporation of Secondary Organic Aerosol Components Loza, Christine L.; Coggon, Matthew M.; Nguyen, Tran B. Environmental Science & Technology, Vol. 47, Issue 12 https://doi.org/10.1021/es400979k	journal	May 2013
Highly Viscous States Affect the Browning of Atmospheric Organic Particulate Matter Liu, Pengfei; Li, Yong Jie; Wang, Yan ACS Central Science, Vol. 4, Issue 2 https://doi.org/10.1021/acscentsci.7b00452	journal	January 2018
The Molecular Identification of Organic Compounds in the Atmosphere: State of the Art and Challenges Nozière, Barbara; Kalberer, Markus; Claeys, Magda Chemical Reviews, Vol. 115, Issue 10 https://doi.org/10.1021/cr5003485	journal	February 2015
An absorption model of gas/particle partitioning of organic compounds in the atmosphere Pankow, James F. Atmospheric Environment, Vol. 28, Issue 2 https://doi.org/10.1016/1352-2310(94)90093-0	journal	January 1994
Multiphase Chemical Kinetics of OH Radical Uptake by Molecular Organic Markers of Biomass Burning Aerosols: Humidity and Temperature Dependence, Surface Reaction, and Bulk Diffusion Arangio, Andrea M.; Slade, Jonathan H.; Berkemeier, Thomas The Journal of Physical Chemistry A, Vol. 119, Issue 19 https://doi.org/10.1021/jp510489z	journal	November 2014
Growth Kinetics and Size Distribution Dynamics of Viscous Secondary Organic Aerosol Zaveri, Rahul A.; Shilling, John E.; Zelenyuk, Alla Environmental Science & Technology, Vol. 52, Issue 3 https://doi.org/10.1021/acs.est.7b04623	journal	January 2018
Atmospheric pressure photoionization mass spectrometry Raffaelli, Andrea; Saba, Alessandro Mass Spectrometry Reviews, Vol. 22, Issue 5 https://doi.org/10.1002/mas.10060	journal	August 2003
Liquid Fragility and the Glass Transition in Water and Aqueous Solutions Angell, C. A.; Bressel, R. D.; Green, J. . L. Water in Foods https://doi.org/10.1016/B978-1-85861-037-5.50013-8	book	November 2023
Nonequilibrium atmospheric secondary organic aerosol formation and growth Perraud, V.; Bruns, E. A.; Ezell, M. J. Proceedings of the National Academy of Sciences, Vol. 109, Issue 8 https://doi.org/10.1073/pnas.1119909109	journal	January 2012
The deposition ice nucleation and immersion freezing potential of amorphous secondary organic aerosol: Pathways for ice and mixed-phase cloud formation: ICE NUCLEATION BY AMORPHOUS SOA Wang, Bingbing; Lambe, Andrew T.; Massoli, Paola Journal of Geophysical Research: Atmospheres, Vol. 117, Issue D16 https://doi.org/10.1029/2012JD018063	journal	August 2012
Reactivity of Liquid and Semisolid Secondary Organic Carbon with Chloride and Nitrate in Atmospheric Aerosols Wang, Bingbing; O’Brien, Rachel E.; Kelly, Stephen T. The Journal of Physical Chemistry A, Vol. 119, Issue 19 https://doi.org/10.1021/jp510336q	journal	November 2014
Factors controlling the evaporation of secondary organic aerosol from α‐pinene ozonolysis Yli‐Juuti, Taina; Pajunoja, Aki; Tikkanen, Olli‐Pekka Geophysical Research Letters, Vol. 44, Issue 5 https://doi.org/10.1002/2016GL072364	journal	March 2017
Following Particle-Particle Mixing in Atmospheric Secondary Organic Aerosols by Using Isotopically Labeled Terpenes Ye, Qing; Upshur, Mary Alice; Robinson, Ellis S. Chem, Vol. 4, Issue 2 https://doi.org/10.1016/j.chempr.2017.12.008	journal	February 2018
Changing shapes and implied viscosities of suspended submicron particles Zhang, Y.; Sanchez, M. S.; Douet, C. Atmospheric Chemistry and Physics, Vol. 15, Issue 14 https://doi.org/10.5194/acp-15-7819-2015	journal	January 2015
Global long-range transport and lung cancer risk from polycyclic aromatic hydrocarbons shielded by coatings of organic aerosol Shrivastava, Manish; Lou, Silja; Zelenyuk, Alla Proceedings of the National Academy of Sciences, Vol. 114, Issue 6 https://doi.org/10.1073/pnas.1618475114	journal	January 2017
Polymer Free Volume and Its Connection to the Glass Transition White, Ronald P.; Lipson, Jane E. G. Macromolecules, Vol. 49, Issue 11 https://doi.org/10.1021/acs.macromol.6b00215	journal	May 2016
Particle-Phase Chemistry of Secondary Organic Material: Modeled Compared to Measured O:C and H:C Elemental Ratios Provide Constraints Chen, Qi; Liu, Yingjun; Donahue, Neil M. Environmental Science & Technology, Vol. 45, Issue 11 https://doi.org/10.1021/es104398s	journal	June 2011
Molecular Characterization of Organic Aerosols Using Nanospray-Desorption/Electrospray Ionization-Mass Spectrometry ^† Roach, Patrick J.; Laskin, Julia; Laskin, Alexander Analytical Chemistry, Vol. 82, Issue 19 https://doi.org/10.1021/ac101449p	journal	October 2010
Characterization of aerosol photooxidation flow reactors: heterogeneous oxidation, secondary organic aerosol formation and cloud condensation nuclei activity measurements Lambe, A. T.; Ahern, A. T.; Williams, L. R. Atmospheric Measurement Techniques, Vol. 4, Issue 3 https://doi.org/10.5194/amt-4-445-2011	journal	January 2011
Do atmospheric aerosols form glasses? Zobrist, B.; Marcolli, C.; Pedernera, D. A. Atmospheric Chemistry and Physics, Vol. 8, Issue 17 https://doi.org/10.5194/acp-8-5221-2008	journal	January 2008
Modelling non-equilibrium secondary organic aerosol formation and evaporation with the aerosol dynamics, gas- and particle-phase chemistry kinetic multilayer model ADCHAM Roldin, P.; Eriksson, A. C.; Nordin, E. Z. Atmospheric Chemistry and Physics, Vol. 14, Issue 15 https://doi.org/10.5194/acp-14-7953-2014	journal	January 2014
Reactive Uptake of an Isoprene-Derived Epoxydiol to Submicron Aerosol Particles Gaston, Cassandra J.; Riedel, Theran P.; Zhang, Zhenfa Environmental Science & Technology, Vol. 48, Issue 19 https://doi.org/10.1021/es5034266	journal	September 2014
An approach toward quantification of organic compounds in complex environmental samples using high-resolution electrospray ionization mass spectrometry Nguyen, Tran B.; Nizkorodov, Sergey A.; Laskin, Alexander Anal. Methods, Vol. 5, Issue 1 https://doi.org/10.1039/C2AY25682G	journal	January 2013
An amorphous solid state of biogenic secondary organic aerosol particles Virtanen, Annele; Joutsensaari, Jorma; Koop, Thomas Nature, Vol. 467, Issue 7317 https://doi.org/10.1038/nature09455	journal	October 2010
Effect of the Aerosol-Phase State on Secondary Organic Aerosol Formation from the Reactive Uptake of Isoprene-Derived Epoxydiols (IEPOX) Zhang, Yue; Chen, Yuzhi; Lambe, Andrew T. Environmental Science & Technology Letters, Vol. 5, Issue 3 https://doi.org/10.1021/acs.estlett.8b00044	journal	February 2018
Recent advances in understanding secondary organic aerosol: Implications for global climate forcing: Advances in Secondary Organic Aerosol Shrivastava, Manish; Cappa, Christopher D.; Fan, Jiwen Reviews of Geophysics, Vol. 55, Issue 2 https://doi.org/10.1002/2016RG000540	journal	June 2017
Effect of viscosity on photodegradation rates in complex secondary organic aerosol materials Hinks, Mallory L.; Brady, Monica V.; Lignell, Hanna Physical Chemistry Chemical Physics, Vol. 18, Issue 13 https://doi.org/10.1039/C5CP05226B	journal	January 2016
α -Pinene secondary organic aerosol at low temperature: chemical composition and implications for particle viscosity Huang, Wei; Saathoff, Harald; Pajunoja, Aki Atmospheric Chemistry and Physics, Vol. 18, Issue 4 https://doi.org/10.5194/acp-18-2883-2018	journal	January 2018
Formation and aging of secondary organic aerosol from toluene: changes in chemical composition, volatility, and hygroscopicity Hildebrandt Ruiz, L.; Paciga, A. L.; Cerully, K. M. Atmospheric Chemistry and Physics, Vol. 15, Issue 14 https://doi.org/10.5194/acp-15-8301-2015	journal	January 2015
Liquid Fragility and the Glass Transition in Water and Aqueous Solutions Angell, C. A. Chemical Reviews, Vol. 102, Issue 8 https://doi.org/10.1021/cr000689q	journal	August 2002
Multi-generation gas-phase oxidation, equilibrium partitioning, and the formation and evolution of secondary organic aerosol Cappa, C. D.; Wilson, K. R. Atmospheric Chemistry and Physics, Vol. 12, Issue 20 https://doi.org/10.5194/acp-12-9505-2012	journal	January 2012
New insights into the fragility dilemma in liquids Huang, Dinghai; McKenna, Gregory B. The Journal of Chemical Physics, Vol. 114, Issue 13 https://doi.org/10.1063/1.1348029	journal	April 2001
Temperature effect on phase state and reactivity controls atmospheric multiphase chemistry and transport of PAHs Mu, Qing; Shiraiwa, Manabu; Octaviani, Mega Science Advances, Vol. 4, Issue 3 https://doi.org/10.1126/sciadv.aap7314	journal	March 2018
Sucrose diffusion in aqueous solution Price, Hannah C.; Mattsson, Johan; Murray, Benjamin J. Physical Chemistry Chemical Physics, Vol. 18, Issue 28 https://doi.org/10.1039/C6CP03238A	journal	January 2016
Measurements and Predictions of Binary Component Aerosol Particle Viscosity Song, Young Chul; Haddrell, Allen E.; Bzdek, Bryan R. The Journal of Physical Chemistry A, Vol. 120, Issue 41 https://doi.org/10.1021/acs.jpca.6b07835	journal	October 2016
Heterogeneous Ice Nucleation on Simulated Secondary Organic Aerosol Schill, Gregory P.; De Haan, David O.; Tolbert, Margaret A. Environmental Science & Technology, Vol. 48, Issue 3 https://doi.org/10.1021/es4046428	journal	January 2014
Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen Einstein, A. Annalen der Physik, Vol. 322, Issue 8 https://doi.org/10.1002/andp.19053220806	journal	January 1905
Viscosity of -pinene secondary organic material and implications for particle growth and reactivity Renbaum-Wolff, L.; Grayson, J. W.; Bateman, A. P. Proceedings of the National Academy of Sciences, Vol. 110, Issue 20 https://doi.org/10.1073/pnas.1219548110	journal	April 2013
Equilibration timescale of atmospheric secondary organic aerosol partitioning Shiraiwa, Manabu; Seinfeld, John H. Geophysical Research Letters, Vol. 39, Issue 24 https://doi.org/10.1029/2012GL054008	journal	December 2012
Evaporation kinetics and phase of laboratory and ambient secondary organic aerosol Vaden, T. D.; Imre, D.; Beranek, J. Proceedings of the National Academy of Sciences, Vol. 108, Issue 6 https://doi.org/10.1073/pnas.1013391108	journal	January 2011
Predictions of Glass Transition Temperature for Hydrogen Bonding Biomaterials van der Sman, R. G. M. The Journal of Physical Chemistry B, Vol. 117, Issue 50 https://doi.org/10.1021/jp408184u	journal	November 2013
Heterogeneous ice nucleation on phase-separated organic-sulfate particles: effect of liquid vs. glassy coatings Schill, G. P.; Tolbert, M. A. Atmospheric Chemistry and Physics, Vol. 13, Issue 9 https://doi.org/10.5194/acp-13-4681-2013	journal	January 2013
Coupled Partitioning, Dilution, and Chemical Aging of Semivolatile Organics Donahue, N. M.; Robinson, A. L.; Stanier, C. O. Environmental Science & Technology, Vol. 40, Issue 8 https://doi.org/10.1021/es052297c	journal	April 2006
Effect of varying experimental conditions on the viscosity of α -pinene derived secondary organic material Grayson, James W.; Zhang, Yue; Mutzel, Anke Atmospheric Chemistry and Physics, Vol. 16, Issue 10 https://doi.org/10.5194/acp-16-6027-2016	journal	January 2016
Direct imaging of changes in aerosol particle viscosity upon hydration and chemical aging Hosny, N. A.; Fitzgerald, C.; Vyšniauskas, A. Chemical Science, Vol. 7, Issue 2 https://doi.org/10.1039/C5SC02959G	journal	January 2016
Relaxation in liquids, polymers and plastic crystals — strong/fragile patterns and problems Angell, C. A. Journal of Non-Crystalline Solids, Vol. 131-133 https://doi.org/10.1016/0022-3093(91)90266-9	journal	June 1991
Optimization of the dopant for the trace determination of polycyclic aromatic hydrocarbons by liquid chromatography/dopant-assisted atmospheric-pressure photoionization/mass spectrometry Itoh, Nobuyasu; Aoyagi, Yoshie; Yarita, Takashi Journal of Chromatography A, Vol. 1131, Issue 1-2 https://doi.org/10.1016/j.chroma.2006.08.091	journal	October 2006
Known and Unexplored Organic Constituents in the Earth's Atmosphere Goldstein, Allen H.; Galbally, Ian E. Environmental Science & Technology, Vol. 41, Issue 5 https://doi.org/10.1021/es072476p	journal	March 2007
A new group contribution method for predicting viscosity of organic liquids Sastri, S. R. S.; Rao, K. K. The Chemical Engineering Journal, Vol. 50, Issue 1 https://doi.org/10.1016/0300-9467(92)80002-R	journal	October 1992
Relative humidity-dependent viscosity of secondary organic material from toluene photo-oxidation and possible implications for organic particulate matter over megacities Song, Mijung; Liu, Pengfei F.; Hanna, Sarah J. Atmospheric Chemistry and Physics, Vol. 16, Issue 14 https://doi.org/10.5194/acp-16-8817-2016	journal	January 2016
The viscosity of atmospherically relevant organic particles Reid, Jonathan P.; Bertram, Allan K.; Topping, David O. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03027-z	journal	March 2018
The Role of Organic Aerosol in Atmospheric Ice Nucleation: A Review Knopf, Daniel A.; Alpert, Peter A.; Wang, Bingbing ACS Earth and Space Chemistry, Vol. 2, Issue 3 https://doi.org/10.1021/acsearthspacechem.7b00120	journal	January 2018
A two-dimensional volatility basis set: 1. organic-aerosol mixing thermodynamics Donahue, N. M.; Epstein, S. A.; Pandis, S. N. Atmospheric Chemistry and Physics, Vol. 11, Issue 7 https://doi.org/10.5194/acp-11-3303-2011	journal	January 2011
Cloud condensation nuclei in pristine tropical rainforest air of Amazonia: size-resolved measurements and modeling of atmospheric aerosol composition and CCN activity Gunthe, S. S.; King, S. M.; Rose, D. Atmospheric Chemistry and Physics, Vol. 9, Issue 19 https://doi.org/10.5194/acp-9-7551-2009	journal	January 2009
Phase of atmospheric secondary organic material affects its reactivity Kuwata, M.; Martin, S. T. Proceedings of the National Academy of Sciences, Vol. 109, Issue 43 https://doi.org/10.1073/pnas.1209071109	journal	October 2012
Heterogeneous nucleation of ice particles on glassy aerosols under cirrus conditions Murray, Benjamin J.; Wilson, Theodore W.; Dobbie, Steven Nature Geoscience, Vol. 3, Issue 4 https://doi.org/10.1038/ngeo817	journal	March 2010
Experimental determination of chemical diffusion within secondary organic aerosol particles Abramson, Evan; Imre, Dan; Beránek, Josef Physical Chemistry Chemical Physics, Vol. 15, Issue 8 https://doi.org/10.1039/c2cp44013j	journal	January 2013
Melting and glass transitions of low molecular weight carbohydrates Roos, Yrjö Carbohydrate Research, Vol. 238 https://doi.org/10.1016/0008-6215(93)87004-C	journal	January 1993
Characterization of the temperature and humidity-dependent phase diagram of amorphous nanoscale organic aerosols Rothfuss, Nicholas E.; Petters, Markus D. Physical Chemistry Chemical Physics, Vol. 19, Issue 9 https://doi.org/10.1039/C6CP08593H	journal	January 2017
Modeling kinetic partitioning of secondary organic aerosol and size distribution dynamics: representing effects of volatility, phase state, and particle-phase reaction Zaveri, R. A.; Easter, R. C.; Shilling, J. E. Atmospheric Chemistry and Physics, Vol. 14, Issue 10 https://doi.org/10.5194/acp-14-5153-2014	journal	January 2014
Glassy aerosols with a range of compositions nucleate ice heterogeneously at cirrus temperatures Wilson, T. W.; Murray, B. J.; Wagner, R. Atmospheric Chemistry and Physics, Vol. 12, Issue 18 https://doi.org/10.5194/acp-12-8611-2012	journal	January 2012
Laboratory studies of the chemical composition and cloud condensation nuclei (CCN) activity of secondary organic aerosol (SOA) and oxidized primary organic aerosol (OPOA) Lambe, A. T.; Onasch, T. B.; Massoli, P. Atmospheric Chemistry and Physics, Vol. 11, Issue 17 https://doi.org/10.5194/acp-11-8913-2011	journal	January 2011
The effect of the molecular weight on the glass transition temperature in amorphous poly(ethylene terephthalate) Montserrat, S.; Colomer, P. Polymer Bulletin, Vol. 12, Issue 2 https://doi.org/10.1007/BF00263341	journal	January 1984
Glass Formation Processes in Mixed Inorganic/Organic Aerosol Particles Dette, Hans P.; Koop, Thomas The Journal of Physical Chemistry A, Vol. 119, Issue 19 https://doi.org/10.1021/jp5106967	journal	November 2014
Mixing of secondary organic aerosols versus relative humidity Ye, Qing; Robinson, Ellis Shipley; Ding, Xiang Proceedings of the National Academy of Sciences, Vol. 113, Issue 45 https://doi.org/10.1073/pnas.1604536113	journal	October 2016
Comparing the mechanism of water condensation and evaporation in glassy aerosol Bones, D. L.; Reid, J. P.; Lienhard, D. M. Proceedings of the National Academy of Sciences, Vol. 109, Issue 29 https://doi.org/10.1073/pnas.1200691109	journal	July 2012
Exploring matrix effects on photochemistry of organic aerosols Lignell, H.; Hinks, M. L.; Nizkorodov, S. A. Proceedings of the National Academy of Sciences, Vol. 111, Issue 38 https://doi.org/10.1073/pnas.1322106111	journal	September 2014
Chemical Reactivity and Liquid/Nonliquid States of Secondary Organic Material Li, Yong Jie; Liu, Pengfei; Gong, Zhaoheng Environmental Science & Technology, Vol. 49, Issue 22 https://doi.org/10.1021/acs.est.5b03392	journal	October 2015
Epoxide as a precursor to secondary organic aerosol formation from isoprene photooxidation in the presence of nitrogen oxides Lin, Y. -H.; Zhang, H.; Pye, H. O. T. Proceedings of the National Academy of Sciences, Vol. 110, Issue 17 https://doi.org/10.1073/pnas.1221150110	journal	April 2013
Ice cloud processing of ultra-viscous/glassy aerosol particles leads to enhanced ice nucleation ability Wagner, R.; Möhler, O.; Saathoff, H. Atmospheric Chemistry and Physics, Vol. 12, Issue 18 https://doi.org/10.5194/acp-12-8589-2012	journal	January 2012
Entropy and fragility in supercooling liquids Angell, C. A. Journal of Research of the National Institute of Standards and Technology, Vol. 102, Issue 2 https://doi.org/10.6028/jres.102.013	journal	March 1997
Humidity-dependent phase state of SOA particles from biogenic and anthropogenic precursors Saukko, E.; Lambe, A. T.; Massoli, P. Atmospheric Chemistry and Physics, Vol. 12, Issue 16 https://doi.org/10.5194/acp-12-7517-2012	journal	January 2012
The Temperature Dependence of Relaxation Mechanisms in Amorphous Polymers and Other Glass-forming Liquids Williams, Malcolm L.; Landel, Robert F.; Ferry, John D. Journal of the American Chemical Society, Vol. 77, Issue 14 https://doi.org/10.1021/ja01619a008	journal	July 1955
Under What Conditions Can Equilibrium Gas–Particle Partitioning Be Expected to Hold in the Atmosphere? Mai, Huajun; Shiraiwa, Manabu; Flagan, Richard C. Environmental Science & Technology, Vol. 49, Issue 19 https://doi.org/10.1021/acs.est.5b02587	journal	September 2015
Molecular corridors and kinetic regimes in the multiphase chemical evolution of secondary organic aerosol Shiraiwa, M.; Berkemeier, T.; Schilling-Fahnestock, K. A. Atmospheric Chemistry and Physics, Vol. 14, Issue 16 https://doi.org/10.5194/acp-14-8323-2014	journal	January 2014
Glass-Forming Properties of 3-Methylbutane-1,2,3-tricarboxylic Acid and Its Mixtures with Water and Pinonic Acid Dette, Hans P.; Qi, Mian; Schröder, David C. The Journal of Physical Chemistry A, Vol. 118, Issue 34 https://doi.org/10.1021/jp505910w	journal	August 2014
Nonexponential relaxations in strong and fragile glass formers Böhmer, R.; Ngai, K. L.; Angell, C. A. The Journal of Chemical Physics, Vol. 99, Issue 5 https://doi.org/10.1063/1.466117	journal	September 1993
Gas uptake and chemical aging of semisolid organic aerosol particles Shiraiwa, M.; Ammann, M.; Koop, T. Proceedings of the National Academy of Sciences, Vol. 108, Issue 27 https://doi.org/10.1073/pnas.1103045108	journal	June 2011
Influence of Functional Groups on the Viscosity of Organic Aerosol Rothfuss, Nicholas E.; Petters, Markus D. Environmental Science & Technology, Vol. 51, Issue 1 https://doi.org/10.1021/acs.est.6b04478	journal	December 2016
O/C and OM/OC Ratios of Primary, Secondary, and Ambient Organic Aerosols with High-Resolution Time-of-Flight Aerosol Mass Spectrometry Aiken, Allison C.; DeCarlo, Peter F.; Kroll, Jesse H. Environmental Science & Technology, Vol. 42, Issue 12 https://doi.org/10.1021/es703009q	journal	June 2008
Kinetic limitations in gas-particle reactions arising from slow diffusion in secondary organic aerosol Zhou, Shouming; Shiraiwa, Manabu; McWhinney, Robert D. Faraday Discuss., Vol. 165 https://doi.org/10.1039/C3FD00030C	journal	January 2013
Glass transition and phase state of organic compounds: dependency on molecular properties and implications for secondary organic aerosols in the atmosphere Koop, Thomas; Bookhold, Johannes; Shiraiwa, Manabu Physical Chemistry Chemical Physics, Vol. 13, Issue 43 https://doi.org/10.1039/c1cp22617g	journal	January 2011
Sub-micrometre particulate matter is primarily in liquid form over Amazon rainforest Bateman, Adam P.; Gong, Zhaoheng; Liu, Pengfei Nature Geoscience, Vol. 9, Issue 1 https://doi.org/10.1038/ngeo2599	journal	December 2015
Reactive intermediates revealed in secondary organic aerosol formation from isoprene Surratt, J. D.; Chan, A. W. H.; Eddingsaas, N. C. Proceedings of the National Academy of Sciences, Vol. 107, Issue 15 https://doi.org/10.1073/pnas.0911114107	journal	December 2009
Molecular corridors and parameterizations of volatility in the chemical evolution of organic aerosols Li, Ying; Pöschl, Ulrich; Shiraiwa, Manabu Atmospheric Chemistry and Physics, Vol. 16, Issue 5 https://doi.org/10.5194/acp-16-3327-2016	journal	January 2016
Evolution of Organic Aerosols in the Atmosphere Jimenez, J. L.; Canagaratna, M. R.; Donahue, N. M. Science, Vol. 326, Issue 5959 https://doi.org/10.1126/science.1180353	journal	December 2009
Relative humidity-dependent viscosities of isoprene-derived secondary organic material and atmospheric implications for isoprene-dominant forests Song, M.; Liu, P. F.; Hanna, S. J. Atmospheric Chemistry and Physics, Vol. 15, Issue 9 https://doi.org/10.5194/acp-15-5145-2015	journal	January 2015
Diffusion coefficients of organic molecules in sucrose–water solutions and comparison with Stokes–Einstein predictions Chenyakin, Yuri; Ullmann, Dagny A.; Evoy, Erin Atmospheric Chemistry and Physics, Vol. 17, Issue 3 https://doi.org/10.5194/acp-17-2423-2017	journal	January 2017
Applications of High-Resolution Electrospray Ionization Mass Spectrometry to Measurements of Average Oxygen to Carbon Ratios in Secondary Organic Aerosols Bateman, Adam P.; Laskin, Julia; Laskin, Alexander Environmental Science & Technology, Vol. 46, Issue 15 https://doi.org/10.1021/es3017254	journal	July 2012
Mixing times of organic molecules within secondary organic aerosol particles: a global planetary boundary layer perspective Maclean, Adrian M.; Butenhoff, Christopher L.; Grayson, James W. Atmospheric Chemistry and Physics, Vol. 17, Issue 21 https://doi.org/10.5194/acp-17-13037-2017	journal	January 2017
Global distribution of particle phase state in atmospheric secondary organic aerosols Shiraiwa, Manabu; Li, Ying; Tsimpidi, Alexandra P. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15002	journal	April 2017
Hygroscopic Influence on the Semisolid-to-Liquid Transition of Secondary Organic Materials Bateman, Adam P.; Bertram, Allan K.; Martin, Scot T. The Journal of Physical Chemistry A, Vol. 119, Issue 19 https://doi.org/10.1021/jp508521c	journal	November 2014
A single parameter representation of hygroscopic growth and cloud condensation nucleus activity Petters, M. D.; Kreidenweis, S. M. Atmospheric Chemistry and Physics, Vol. 7, Issue 8 https://doi.org/10.5194/acp-7-1961-2007	journal	January 2007
Hygroscopicity of Organic Compounds as a Function of Carbon Chain Length and Carboxyl, Hydroperoxy, and Carbonyl Functional Groups Petters, Sarah Suda; Pagonis, Demetrios; Claflin, Megan S. The Journal of Physical Chemistry A, Vol. 121, Issue 27 https://doi.org/10.1021/acs.jpca.7b04114	journal	June 2017
Using Elemental Ratios to Predict the Density of Organic Material Composed of Carbon, Hydrogen, and Oxygen Kuwata, Mikinori; Zorn, Soeren R.; Martin, Scot T. Environmental Science & Technology, Vol. 46, Issue 2 https://doi.org/10.1021/es202525q	journal	December 2011
Multiphase OH oxidation kinetics of organic aerosol: The role of particle phase state and relative humidity Slade, Jonathan H.; Knopf, Daniel A. Geophysical Research Letters, Vol. 41, Issue 14 https://doi.org/10.1002/2014GL060582	journal	July 2014
Diffusivity measurements of volatile organics in levitated viscous aerosol particles Bastelberger, Sandra; Krieger, Ulrich K.; Luo, Beiping Atmospheric Chemistry and Physics, Vol. 17, Issue 13 https://doi.org/10.5194/acp-17-8453-2017	journal	January 2017
Precise synthesis of a series of poly(4-n-alkylstyrene)s and their glass transition temperatures Matsushima, Satoru; Takano, Atsushi; Takahashi, Yoshiaki Journal of Polymer Science Part B: Polymer Physics, Vol. 55, Issue 9 https://doi.org/10.1002/polb.24326	journal	March 2017
Heterogeneous ice nucleation and water uptake by field-collected atmospheric particles below 273 K: ICE NUCLEATION BY ATMOSPHERIC PARTICLES Wang, Bingbing; Laskin, Alexander; Roedel, Tobias Journal of Geophysical Research: Atmospheres, Vol. 117, Issue D21 https://doi.org/10.1029/2012JD017446	journal	September 2012
Viscous organic aerosol particles in the upper troposphere: diffusivity-controlled water uptake and ice nucleation? Lienhard, D. M.; Huisman, A. J.; Krieger, U. K. Atmospheric Chemistry and Physics, Vol. 15, Issue 23 https://doi.org/10.5194/acp-15-13599-2015	journal	January 2015
Molecular dynamics of oligofluorenes: A dielectric spectroscopy investigation Papadopoulos, P.; Floudas, G.; Chi, C. The Journal of Chemical Physics, Vol. 120, Issue 5 https://doi.org/10.1063/1.1637339	journal	February 2004
Ozone uptake on glassy, semi-solid and liquid organic matter and the role of reactive oxygen intermediates in atmospheric aerosol chemistry Berkemeier, Thomas; Steimer, Sarah S.; Krieger, Ulrich K. Physical Chemistry Chemical Physics, Vol. 18, Issue 18 https://doi.org/10.1039/C6CP00634E	journal	January 2016
Arrhenius-type temperature dependence of the segmental relaxation below Tg O’Connell, Paul A.; McKenna, Gregory B. The Journal of Chemical Physics, Vol. 110, Issue 22 https://doi.org/10.1063/1.479046	journal	June 1999
Heterogeneous ice nucleation of viscous secondary organic aerosol produced from ozonolysis of α -pinene Ignatius, Karoliina; Kristensen, Thomas B.; Järvinen, Emma Atmospheric Chemistry and Physics, Vol. 16, Issue 10 https://doi.org/10.5194/acp-16-6495-2016	journal	January 2016
Nanoscale interfacial gradients formed by the reactive uptake of OH radicals onto viscous aerosol surfaces Davies, James F.; Wilson, Kevin R. Chemical Science, Vol. 6, Issue 12 https://doi.org/10.1039/C5SC02326B	journal	January 2015
Connecting Bulk Viscosity Measurements to Kinetic Limitations on Attaining Equilibrium for a Model Aerosol Composition Booth, A. Murray; Murphy, Ben; Riipinen, Ilona Environmental Science & Technology, Vol. 48, Issue 16 https://doi.org/10.1021/es501705c	journal	August 2014
Electrospray Ionization Efficiency Is Dependent on Different Molecular Descriptors with Respect to Solvent pH and Instrumental Configuration Kiontke, Andreas; Oliveira-Birkmeier, Ariana; Opitz, Andreas PLOS ONE, Vol. 11, Issue 12 https://doi.org/10.1371/journal.pone.0167502	journal	December 2016
Adsorptive uptake of water by semisolid secondary organic aerosols: Water uptake of SOA Pajunoja, Aki; Lambe, Andrew T.; Hakala, Jani Geophysical Research Letters, Vol. 42, Issue 8 https://doi.org/10.1002/2015GL063142	journal	April 2015
Lability of secondary organic particulate matter Liu, Pengfei; Li, Yong Jie; Wang, Yan Proceedings of the National Academy of Sciences, Vol. 113, Issue 45 https://doi.org/10.1073/pnas.1603138113	journal	October 2016
Diffusion and reactivity in ultraviscous aerosol and the correlation with particle viscosity Marshall, Frances H.; Miles, Rachael E. H.; Song, Young-Chul Chemical Science, Vol. 7, Issue 2 https://doi.org/10.1039/C5SC03223G	journal	January 2016
State transformations and ice nucleation in amorphous (semi-)solid organic aerosol Baustian, K. J.; Wise, M. E.; Jensen, E. J. Atmospheric Chemistry and Physics, Vol. 13, Issue 11 https://doi.org/10.5194/acp-13-5615-2013	journal	January 2013
Molecular chemistry of organic aerosols through the application of high resolution mass spectrometry Nizkorodov, Sergey A.; Laskin, Julia; Laskin, Alexander Physical Chemistry Chemical Physics, Vol. 13, Issue 9 https://doi.org/10.1039/c0cp02032j	journal	January 2011
Effect of relative humidity on the composition of secondary organic aerosol from the oxidation of toluene Hinks, Mallory L.; Montoya-Aguilera, Julia; Ellison, Lucas Atmospheric Chemistry and Physics, Vol. 18, Issue 3 https://doi.org/10.5194/acp-18-1643-2018	journal	January 2018
Integrating phase and composition of secondary organic aerosol from the ozonolysis of -pinene Kidd, C.; Perraud, V.; Wingen, L. M. Proceedings of the National Academy of Sciences, Vol. 111, Issue 21 https://doi.org/10.1073/pnas.1322558111	journal	May 2014
Formation of Glasses from Liquids and Biopolymers Angell, C. A. Science, Vol. 267, Issue 5206 https://doi.org/10.1126/science.267.5206.1924	journal	March 1995
Amorphous and crystalline aerosol particles interacting with water vapor: conceptual framework and experimental evidence for restructuring, phase transitions and kinetic limitations Mikhailov, E.; Vlasenko, S.; Martin, S. T. Atmospheric Chemistry and Physics, Vol. 9, Issue 24 https://doi.org/10.5194/acp-9-9491-2009	journal	January 2009
Towards an improved understanding of glass transition and relaxations in foods: molecular mobility in the glass transition range Champion, Dominique; Le Meste, Martine; Simatos, Denise Trends in Food Science & Technology, Vol. 11, Issue 2 https://doi.org/10.1016/S0924-2244(00)00047-9	journal	February 2000

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