Articles | Volume 15, issue 1
https://doi.org/10.5194/acp-15-447-2015
© Author(s) 2015. 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-15-447-2015
© Author(s) 2015. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
Research article
| 
14 Jan 2015
Research article |
| 14 Jan 2015
Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures
G. Ganbavale
Institute for Atmospheric and Climate Science, ETH Zurich, Zurich, Switzerland
Institute for Atmospheric and Climate Science, ETH Zurich, Zurich, Switzerland
Department of Chemical Engineering, California Institute of Technology, Pasadena, California, USA
Department of Atmospheric and Oceanic Sciences, McGill University, Montreal, Québec, Canada
C. Marcolli
Institute for Atmospheric and Climate Science, ETH Zurich, Zurich, Switzerland
Marcolli Chemistry and Physics Consulting GmbH, Zurich, Switzerland
T. Peter
Institute for Atmospheric and Climate Science, ETH Zurich, Zurich, Switzerland
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31 citations as recorded by crossref.
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- Multiphase Chemistry at the Atmosphere–Biosphere Interface Influencing Climate and Public Health in the Anthropocene U. Pöschl & M. Shiraiwa 10.1021/cr500487s
- Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models X. Peng et al. 10.1021/acs.est.9b00181
- Development of an inorganic and organic aerosol model (CHIMERE 2017β v1.0): seasonal and spatial evaluation over Europe F. Couvidat et al. 10.5194/gmd-11-165-2018
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- Temperature-Dependent Phase Transitions of Aqueous Aerosol Droplet Systems in Microfluidic Traps P. Roy et al. 10.1021/acsearthspacechem.0c00114
- Liquid–liquid phase separation in organic particles containing one and two organic species: importance of the average O : C M. Song et al. 10.5194/acp-18-12075-2018
- Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on gE-Models, Equations of State, and Molecular Dynamics A. González de Castilla et al. 10.1021/acs.jced.9b00548
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- Evaluation and refinement of the novel predictive electrolyte model COSMO-RS-ES based on solid-liquid equilibria of salts and Gibbs free energies of transfer of ions S. Müller et al. 10.1016/j.fluid.2018.10.023
- Single-particle measurements and estimations of activity coefficients for semi-volatile organic compounds in organic aerosol of known chemical speciation T. Hilditch et al. 10.1039/D2EA00180B
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- Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation H. Yin et al. 10.5194/acp-22-973-2022
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- Treatment of non-ideality in the SPACCIM multiphase model – Part 1: Model development A. Rusumdar et al. 10.5194/gmd-9-247-2016
- The Role of Organic Aerosol in Atmospheric Ice Nucleation: A Review D. Knopf et al. 10.1021/acsearthspacechem.7b00120
- Modeling the Processing of Aerosol and Trace Gases in Clouds and Fogs B. Ervens 10.1021/cr5005887
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- Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State N. Novak et al. 10.1021/acs.iecr.3c00717
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- Quantifying the hygroscopic properties of cyclodextrin containing aerosol for drug delivery to the lungs C. Day et al. 10.1039/D0CP01385D
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- Does liquid–liquid phase separation impact ice nucleation in mixed polyethylene glycol and ammonium sulfate droplets? Y. Yao et al. 10.1039/D2CP04407B
- Predicting liquid–liquid phase separation in ternary organic–organic–water mixtures N. Hyttinen 10.1039/D3CP00691C
- Experimental determination of the temperature dependence of water activities for a selection of aqueous organic solutions G. Ganbavale et al. 10.5194/acp-14-9993-2014
30 citations as recorded by crossref.
- Relative-humidity-dependent organic aerosol thermodynamics via an efficient reduced-complexity model K. Gorkowski et al. 10.5194/acp-19-13383-2019
- Crystallization and immersion freezing ability of oxalic and succinic acid in multicomponent aqueous organic aerosol particles R. Wagner et al. 10.1002/2015GL063075
- Multiphase Chemistry at the Atmosphere–Biosphere Interface Influencing Climate and Public Health in the Anthropocene U. Pöschl & M. Shiraiwa 10.1021/cr500487s
- Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models X. Peng et al. 10.1021/acs.est.9b00181
- Development of an inorganic and organic aerosol model (CHIMERE 2017β v1.0): seasonal and spatial evaluation over Europe F. Couvidat et al. 10.5194/gmd-11-165-2018
- Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems S. Müller et al. 10.1016/j.fluid.2019.112368
- Observations and implications of liquid–liquid phase separation at high relative humidities in secondary organic material produced by α-pinene ozonolysis without inorganic salts L. Renbaum-Wolff et al. 10.5194/acp-16-7969-2016
- Scaling of Flory-Huggins interaction parameter for polyols with chain length and number of hydroxyl groups R. van der Sman 10.1016/j.foodhyd.2019.05.042
- Liquid–liquid phase separation in secondary organic aerosol particles produced from α-pinene ozonolysis and α-pinene photooxidation with/without ammonia S. Ham et al. 10.5194/acp-19-9321-2019
- Temperature-Dependent Phase Transitions of Aqueous Aerosol Droplet Systems in Microfluidic Traps P. Roy et al. 10.1021/acsearthspacechem.0c00114
- Liquid–liquid phase separation in organic particles containing one and two organic species: importance of the average O : C M. Song et al. 10.5194/acp-18-12075-2018
- Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on gE-Models, Equations of State, and Molecular Dynamics A. González de Castilla et al. 10.1021/acs.jced.9b00548
- Cloud droplet activation of organic–salt mixtures predicted from two model treatments of the droplet surface J. Lin et al. 10.1039/C8EM00345A
- Evaluation and refinement of the novel predictive electrolyte model COSMO-RS-ES based on solid-liquid equilibria of salts and Gibbs free energies of transfer of ions S. Müller et al. 10.1016/j.fluid.2018.10.023
- Single-particle measurements and estimations of activity coefficients for semi-volatile organic compounds in organic aerosol of known chemical speciation T. Hilditch et al. 10.1039/D2EA00180B
- Treatment of non-ideality in the SPACCIM multiphase model – Part 2: Impacts on the multiphase chemical processing in deliquesced aerosol particles A. Rusumdar et al. 10.5194/acp-20-10351-2020
- Diffusivity measurements of volatile organics in levitated viscous aerosol particles S. Bastelberger et al. 10.5194/acp-17-8453-2017
- Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation H. Yin et al. 10.5194/acp-22-973-2022
- Liquid–liquid phase separation in particles containing secondary organic material free of inorganic salts M. Song et al. 10.5194/acp-17-11261-2017
- Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model S. Müller 10.1186/s13321-019-0382-3
- Treatment of non-ideality in the SPACCIM multiphase model – Part 1: Model development A. Rusumdar et al. 10.5194/gmd-9-247-2016
- The Role of Organic Aerosol in Atmospheric Ice Nucleation: A Review D. Knopf et al. 10.1021/acsearthspacechem.7b00120
- Modeling the Processing of Aerosol and Trace Gases in Clouds and Fogs B. Ervens 10.1021/cr5005887
- Carbonaceous aerosol variability and SOA formation during foggy days in Delhi, India S. Sonwani et al. 10.3389/frsc.2022.951340
- Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State N. Novak et al. 10.1021/acs.iecr.3c00717
- The acidity of atmospheric particles and clouds H. Pye et al. 10.5194/acp-20-4809-2020
- Quantifying the hygroscopic properties of cyclodextrin containing aerosol for drug delivery to the lungs C. Day et al. 10.1039/D0CP01385D
- Simulating secondary organic aerosol from anthropogenic and biogenic precursors: comparison to outdoor chamber experiments, effect of oligomerization on SOA formation and reactive uptake of aldehydes F. Couvidat et al. 10.5194/acp-18-15743-2018
- Does liquid–liquid phase separation impact ice nucleation in mixed polyethylene glycol and ammonium sulfate droplets? Y. Yao et al. 10.1039/D2CP04407B
- Predicting liquid–liquid phase separation in ternary organic–organic–water mixtures N. Hyttinen 10.1039/D3CP00691C
Saved (final revised paper)
Latest update: 12 May 2025
Short summary
This study presents a new, improved parameterisation of the temperature dependence of activity coefficients implemented in the AIOMFAC group-contribution model. The AIOMFAC model with the improved parameterisation is applicable for a large variety of aqueous organic as well as water-free organic solutions of relevance for atmospheric aerosols. The new model parameters were determined based on published and new thermodynamic equilibrium data covering a temperature range from ~190 to 440 K.
This study presents a new, improved parameterisation of the temperature dependence of activity...
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