Articles | Volume 14, issue 23
https://doi.org/10.5194/acp-14-13189-2014
© Author(s) 2014. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
https://doi.org/10.5194/acp-14-13189-2014
© Author(s) 2014. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
Research article
| 
11 Dec 2014
Research article |
| 11 Dec 2014
Novel methods for predicting gas–particle partitioning during the formation of secondary organic aerosol
Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, Ontario, Canada
Department of Chemistry, University of Toronto, Toronto, Ontario, Canada
Y. D. Lei
Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, Ontario, Canada
Department of Chemistry, University of Toronto, Toronto, Ontario, Canada
Department of Chemical Engineering and Applied Chemistry, University of Toronto, Toronto, Ontario, Canada
Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, Ontario, Canada
Department of Chemistry, University of Toronto, Toronto, Ontario, Canada
J. P. D. Abbatt
Department of Chemistry, University of Toronto, Toronto, Ontario, Canada
K.-U. Goss
Department of Analytical Environmental Chemistry, UFZ-Helmholtz Centre for Environmental Research, Permoserstraße 15, Leipzig, Germany
Institute of Chemistry, University of Halle-Wittenberg, Kurt-Mothes-Straße 2, Halle, Germany
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Cited
25 citations as recorded by crossref.
- Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMOtherm N. Hyttinen & N. Prisle 10.1021/acs.jpca.0c04285
- Calculating Equilibrium Phase Distribution during the Formation of Secondary Organic Aerosol Using COSMOtherm C. Wang et al. 10.1021/acs.est.5b01584
- Molecular corridors and parameterizations of volatility in the chemical evolution of organic aerosols Y. Li et al. 10.5194/acp-16-3327-2016
- Estimating the saturation vapor pressures of isoprene oxidation products C<sub>5</sub>H<sub>12</sub>O<sub>6</sub> and C<sub>5</sub>H<sub>10</sub>O<sub>6</sub> using COSMO-RS T. Kurtén et al. 10.5194/acp-18-17589-2018
- Comparison of saturation vapor pressures of <i>α</i>-pinene + O<sub>3</sub> oxidation products derived from COSMO-RS computations and thermal desorption experiments N. Hyttinen et al. 10.5194/acp-22-1195-2022
- On the importance of atmospheric loss of organic nitrates by aqueous-phase ●OH oxidation J. González-Sánchez et al. 10.5194/acp-21-4915-2021
- Connecting the solubility and CCN activation of complex organic aerosols: a theoretical study using solubility distributions I. Riipinen et al. 10.5194/acp-15-6305-2015
- Uncertain Henry's law constants compromise equilibrium partitioning calculations of atmospheric oxidation products C. Wang et al. 10.5194/acp-17-7529-2017
- Can COSMOTherm Predict a Salting in Effect? M. Toivola et al. 10.1021/acs.jpca.7b04847
- Chemical Structural Characteristics of HULIS and Other Fractionated Organic Matter in Urban Aerosols: Results from Mass Spectral and FT-IR Analysis Q. Chen et al. 10.1021/acs.est.5b05277
- Structural and Light-Absorption Characteristics of Complex Water-Insoluble Organic Mixtures in Urban Submicrometer Aerosols Q. Chen et al. 10.1021/acs.est.7b01630
- Using the chemical equilibrium partitioning space to explore factors influencing the phase distribution of compounds involved in secondary organic aerosol formation F. Wania et al. 10.5194/acp-15-3395-2015
- Recent advances in understanding secondary organic aerosol: Implications for global climate forcing M. Shrivastava et al. 10.1002/2016RG000540
- Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm N. Hyttinen et al. 10.1021/acs.jpca.0c11328
- Response to Comment on “Measured Saturation Vapor Pressures of Phenolic and Nitro-Aromatic Compounds” D. Topping et al. 10.1021/acs.est.7b02681
- Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters G. Isaacman-VanWertz & B. Aumont 10.5194/acp-21-6541-2021
- Light Absorption by Cinnamaldehyde Constituents of Biomass Burning Organic Aerosol Modeled Using Time-Dependent Density Functional Theory C. Calvert & E. Schnitzler 10.1021/acsearthspacechem.2c00344
- α-Pinene Autoxidation Products May Not Have Extremely Low Saturation Vapor Pressures Despite High O:C Ratios T. Kurtén et al. 10.1021/acs.jpca.6b02196
- Microphysical explanation of the RH‐dependent water affinity of biogenic organic aerosol and its importance for climate N. Rastak et al. 10.1002/2017GL073056
- Comment on “Measured Saturation Vapor Pressures of Phenolic and Nitro-Aromatic Compounds” F. Wania et al. 10.1021/acs.est.7b02079
- Characterization of aerosol mass spectra responses to temperature over a forest site in Lithuania J. Pauraite et al. 10.1016/j.jaerosci.2019.03.010
- Graphical tools for the planning and interpretation of polyurethane foam based passive air sampling campaigns Y. Li et al. 10.1039/D1EM00559F
- Kinetics, Mechanism, and Secondary Organic Aerosol Yield of Aqueous Phase Photo-oxidation of α-Pinene Oxidation Products D. Aljawhary et al. 10.1021/acs.jpca.5b06237
- The effect of atmospherically relevant aminium salts on water uptake N. Hyttinen 10.5194/acp-23-13809-2023
- Polydimethylsiloxane-air partition ratios for semi-volatile organic compounds by GC-based measurement and COSMO-RS estimation: Rapid measurements and accurate modelling J. Okeme et al. 10.1016/j.chemosphere.2016.04.094
24 citations as recorded by crossref.
- Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMOtherm N. Hyttinen & N. Prisle 10.1021/acs.jpca.0c04285
- Calculating Equilibrium Phase Distribution during the Formation of Secondary Organic Aerosol Using COSMOtherm C. Wang et al. 10.1021/acs.est.5b01584
- Molecular corridors and parameterizations of volatility in the chemical evolution of organic aerosols Y. Li et al. 10.5194/acp-16-3327-2016
- Estimating the saturation vapor pressures of isoprene oxidation products C<sub>5</sub>H<sub>12</sub>O<sub>6</sub> and C<sub>5</sub>H<sub>10</sub>O<sub>6</sub> using COSMO-RS T. Kurtén et al. 10.5194/acp-18-17589-2018
- Comparison of saturation vapor pressures of <i>α</i>-pinene + O<sub>3</sub> oxidation products derived from COSMO-RS computations and thermal desorption experiments N. Hyttinen et al. 10.5194/acp-22-1195-2022
- On the importance of atmospheric loss of organic nitrates by aqueous-phase ●OH oxidation J. González-Sánchez et al. 10.5194/acp-21-4915-2021
- Connecting the solubility and CCN activation of complex organic aerosols: a theoretical study using solubility distributions I. Riipinen et al. 10.5194/acp-15-6305-2015
- Uncertain Henry's law constants compromise equilibrium partitioning calculations of atmospheric oxidation products C. Wang et al. 10.5194/acp-17-7529-2017
- Can COSMOTherm Predict a Salting in Effect? M. Toivola et al. 10.1021/acs.jpca.7b04847
- Chemical Structural Characteristics of HULIS and Other Fractionated Organic Matter in Urban Aerosols: Results from Mass Spectral and FT-IR Analysis Q. Chen et al. 10.1021/acs.est.5b05277
- Structural and Light-Absorption Characteristics of Complex Water-Insoluble Organic Mixtures in Urban Submicrometer Aerosols Q. Chen et al. 10.1021/acs.est.7b01630
- Using the chemical equilibrium partitioning space to explore factors influencing the phase distribution of compounds involved in secondary organic aerosol formation F. Wania et al. 10.5194/acp-15-3395-2015
- Recent advances in understanding secondary organic aerosol: Implications for global climate forcing M. Shrivastava et al. 10.1002/2016RG000540
- Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm N. Hyttinen et al. 10.1021/acs.jpca.0c11328
- Response to Comment on “Measured Saturation Vapor Pressures of Phenolic and Nitro-Aromatic Compounds” D. Topping et al. 10.1021/acs.est.7b02681
- Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters G. Isaacman-VanWertz & B. Aumont 10.5194/acp-21-6541-2021
- Light Absorption by Cinnamaldehyde Constituents of Biomass Burning Organic Aerosol Modeled Using Time-Dependent Density Functional Theory C. Calvert & E. Schnitzler 10.1021/acsearthspacechem.2c00344
- α-Pinene Autoxidation Products May Not Have Extremely Low Saturation Vapor Pressures Despite High O:C Ratios T. Kurtén et al. 10.1021/acs.jpca.6b02196
- Microphysical explanation of the RH‐dependent water affinity of biogenic organic aerosol and its importance for climate N. Rastak et al. 10.1002/2017GL073056
- Comment on “Measured Saturation Vapor Pressures of Phenolic and Nitro-Aromatic Compounds” F. Wania et al. 10.1021/acs.est.7b02079
- Characterization of aerosol mass spectra responses to temperature over a forest site in Lithuania J. Pauraite et al. 10.1016/j.jaerosci.2019.03.010
- Graphical tools for the planning and interpretation of polyurethane foam based passive air sampling campaigns Y. Li et al. 10.1039/D1EM00559F
- Kinetics, Mechanism, and Secondary Organic Aerosol Yield of Aqueous Phase Photo-oxidation of α-Pinene Oxidation Products D. Aljawhary et al. 10.1021/acs.jpca.5b06237
- The effect of atmospherically relevant aminium salts on water uptake N. Hyttinen 10.5194/acp-23-13809-2023
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Latest update: 23 Nov 2024
Short summary
A description of the formation of secondary organic aerosol requires the prediction of the partitioning equilibrium of organic compounds with multiple functional groups between gas and organic particle phase. While this is typically done by predicting both the saturation vapour pressure and the activity coefficient in the organic particle phase, we demonstrate here that it is feasible to predict the partitioning equilibrium directly. This direct approach has greater precision.
A description of the formation of secondary organic aerosol requires the prediction of the...
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