Articles | Volume 18, issue 23
https://doi.org/10.5194/acp-18-17589-2018
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-18-17589-2018
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
12 Dec 2018
Research article |
| 12 Dec 2018
| 12 Dec 2018
Estimating the saturation vapor pressures of isoprene oxidation products C5H12O6 and C5H10O6 using COSMO-RS
Theo Kurtén
CORRESPONDING AUTHOR
University of Helsinki, Department of Chemistry and Institute for
Atmospheric and Earth System Research (INAR), P.O. Box 55, 00014 Helsinki, Finland
Noora Hyttinen
University of Helsinki, Department of Chemistry and Institute for
Atmospheric and Earth System Research (INAR), P.O. Box 55, 00014 Helsinki, Finland
Emma Louise D'Ambro
Department of Chemistry, University of Washington, Seattle, Washington
98195, USA
Department of Atmospheric Sciences, University of Washington, Seattle,
Washington 98195, USA
Joel Thornton
Department of Chemistry, University of Washington, Seattle, Washington
98195, USA
Department of Atmospheric Sciences, University of Washington, Seattle,
Washington 98195, USA
Nønne Lyng Prisle
University of Oulu, Nano and Molecular Systems Research Unit, P.O. Box
3000, 90014 Oulu, Finland
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20 citations as recorded by crossref.
- Assessment of physicochemical properties of sorbent materials in passive and active sampling systems towards gaseous nitrogen-containing compounds E. Pusfitasari et al. 10.1016/j.chroma.2023.464119
- Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMOtherm N. Hyttinen & N. Prisle 10.1021/acs.jpca.0c04285
- Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules V. Besel et al. 10.1038/s41597-023-02366-x
- 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
- Saturation vapor pressure characterization of selected low-volatility organic compounds using a residence time chamber Z. Li et al. 10.5194/acp-23-6863-2023
- The effect of atmospherically relevant aminium salts on water uptake N. Hyttinen 10.5194/acp-23-13809-2023
- Thermodynamic properties of isoprene- and monoterpene-derived organosulfates estimated with COSMO<i>therm</i> N. Hyttinen et al. 10.5194/acp-20-5679-2020
- The role of highly oxygenated organic molecules in the Boreal aerosol-cloud-climate system P. Roldin et al. 10.1038/s41467-019-12338-8
- Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions N. Hyttinen et al. 10.1021/acs.jpclett.2c02612
- The search for sparse data in molecular datasets: Application of active learning to identify extremely low volatile organic compounds V. Besel et al. 10.1016/j.jaerosci.2024.106375
- Solubility and Activity Coefficients of Atmospheric Surfactants in Aqueous Solution Evaluated Using COSMOtherm G. Michailoudi et al. 10.1021/acs.jpca.9b09780
- Pathways to Highly Oxidized Products in the Δ3-Carene + OH System E. D’Ambro et al. 10.1021/acs.est.1c06949
- Chamber-based insights into the factors controlling epoxydiol (IEPOX) secondary organic aerosol (SOA) yield, composition, and volatility E. D'Ambro et al. 10.5194/acp-19-11253-2019
- Technical note: Estimating aqueous solubilities and activity coefficients of mono- and <i>α</i>,<i>ω</i>-dicarboxylic acids using COSMO<i>therm</i> N. Hyttinen et al. 10.5194/acp-20-13131-2020
- Atmospheric clusters to nanoparticles: Recent progress and challenges in closing the gap in chemical composition J. Smith et al. 10.1016/j.jaerosci.2020.105733
- A Near-Explicit Mechanistic Evaluation of Isoprene Photochemical Secondary Organic Aerosol Formation and Evolution: Simulations of Multiple Chamber Experiments with and without Added NOx J. Thornton et al. 10.1021/acsearthspacechem.0c00118
- Assessment of methods for predicting physical and chemical properties of organic compounds T. Salthammer 10.1016/j.indenv.2024.100031
- Modeling the formation and growth of atmospheric molecular clusters: A review J. Elm et al. 10.1016/j.jaerosci.2020.105621
- Indoor secondary organic aerosols: Towards an improved representation of their formation and composition in models M. Kruza et al. 10.1016/j.atmosenv.2020.117784
- 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
20 citations as recorded by crossref.
- Assessment of physicochemical properties of sorbent materials in passive and active sampling systems towards gaseous nitrogen-containing compounds E. Pusfitasari et al. 10.1016/j.chroma.2023.464119
- Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMOtherm N. Hyttinen & N. Prisle 10.1021/acs.jpca.0c04285
- Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules V. Besel et al. 10.1038/s41597-023-02366-x
- 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
- Saturation vapor pressure characterization of selected low-volatility organic compounds using a residence time chamber Z. Li et al. 10.5194/acp-23-6863-2023
- The effect of atmospherically relevant aminium salts on water uptake N. Hyttinen 10.5194/acp-23-13809-2023
- Thermodynamic properties of isoprene- and monoterpene-derived organosulfates estimated with COSMO<i>therm</i> N. Hyttinen et al. 10.5194/acp-20-5679-2020
- The role of highly oxygenated organic molecules in the Boreal aerosol-cloud-climate system P. Roldin et al. 10.1038/s41467-019-12338-8
- Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions N. Hyttinen et al. 10.1021/acs.jpclett.2c02612
- The search for sparse data in molecular datasets: Application of active learning to identify extremely low volatile organic compounds V. Besel et al. 10.1016/j.jaerosci.2024.106375
- Solubility and Activity Coefficients of Atmospheric Surfactants in Aqueous Solution Evaluated Using COSMOtherm G. Michailoudi et al. 10.1021/acs.jpca.9b09780
- Pathways to Highly Oxidized Products in the Δ3-Carene + OH System E. D’Ambro et al. 10.1021/acs.est.1c06949
- Chamber-based insights into the factors controlling epoxydiol (IEPOX) secondary organic aerosol (SOA) yield, composition, and volatility E. D'Ambro et al. 10.5194/acp-19-11253-2019
- Technical note: Estimating aqueous solubilities and activity coefficients of mono- and <i>α</i>,<i>ω</i>-dicarboxylic acids using COSMO<i>therm</i> N. Hyttinen et al. 10.5194/acp-20-13131-2020
- Atmospheric clusters to nanoparticles: Recent progress and challenges in closing the gap in chemical composition J. Smith et al. 10.1016/j.jaerosci.2020.105733
- A Near-Explicit Mechanistic Evaluation of Isoprene Photochemical Secondary Organic Aerosol Formation and Evolution: Simulations of Multiple Chamber Experiments with and without Added NOx J. Thornton et al. 10.1021/acsearthspacechem.0c00118
- Assessment of methods for predicting physical and chemical properties of organic compounds T. Salthammer 10.1016/j.indenv.2024.100031
- Modeling the formation and growth of atmospheric molecular clusters: A review J. Elm et al. 10.1016/j.jaerosci.2020.105621
- Indoor secondary organic aerosols: Towards an improved representation of their formation and composition in models M. Kruza et al. 10.1016/j.atmosenv.2020.117784
- 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
Latest update: 16 Jul 2024
Short summary
We use COSMO-RS to compute saturation vapor pressures for two products of isoprene photo-oxidation and compare the results to measurements. COSMO-RS is an attractive option for calculating properties of molecules, as it is based on quantum mechanics and requires few fitting parameters. However, we show that the default implementation of this method suffers from errors related to both conformational sampling and intramolecular hydrogen bonding. We propose solutions to these problems.
We use COSMO-RS to compute saturation vapor pressures for two products of isoprene...
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