Citation

Scientific articles and other forms of written reports and presentations, which show data obtained from AIOMFAC-web calculations, should include proper citation of the papers describing the model as well as this website.

The following two articles and this website need to be cited in any case when AIOMFAC results are used (BibTeX and EndNote codes are available from the linked journal pages):

1. Website URL:  https://aiomfac.lab.mcgill.ca   and/or  http://www.aiomfac.caltech.edu

2. The article describing the AIOMFAC framework, including mathematical expressions, and many parameterizations for aqueous electrolyte solutions, as well as organic–inorganic interactions with alcohols (revised in the Zuend et al., 2011 paper):

   • Zuend, A., Marcolli, C., Luo, B. P., and Peter, T.: A thermodynamic model of mixed organic–inorganic aerosols to predict activity coefficients, Atmos. Chem. Phys., 8, 4559–4593, doi:10.5194/acp-8-4559-2008, http://www.atmos-chem-phys.net/8/4559/2008/, 2008.

3. The article describing the extension and (re-)parameterization of AIOMFAC to most of the organic functional groups used and their interactions with inorganic ions, as well as the extended nomenclature of AIOMFAC main groups and subgroups:

   • Zuend, A., Marcolli, C., Booth, A. M., Lienhard, D. M., Soonsin, V., Krieger, U. K., Topping, D. O., McFiggans, G., Peter, T., and Seinfeld, J. H.: New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic–inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups, Atmos. Chem. Phys., 11, 9155–9206, doi:10.5194/acp-11-9155-2011, http://www.atmos-chem-phys.net/11/9155/2011/, 2011.

4. If the AIOMFAC-web calculations performed include any of the following functional groups: hydroperoxide, peroxyacid, peroxide, peroxyacyl nitrate (PAN), or organonitrate, the following paper should be cited as the source of these functional groups in AIOMFAC:

   • Zuend, A. and Seinfeld, J. H.: Modeling the gas-particle partitioning of secondary organic aerosol: the importance of liquid–liquid phase separation, Atmos. Chem. Phys., 12, 3857–3882, doi:10.5194/acp-12-3857-2012, http://www.atmos-chem-phys.net/12/3857/2012/, 2012.

5. If the AIOMFAC-web calculations performed include any of the following ions: I^-, IO₃^-, HCO₃^-, CO₃^2-, OH^- and/or aqueous CO₂, the following paper should be cited as the source of the implementation of those species and dissociation equilibria in AIOMFAC:

   • Yin, H., Dou, J., Klein, L., Krieger, U. K., Bain, A., Wallace, B. J., Preston, T. C., and Zuend, A.: Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation, Atmos. Chem. Phys., 22, 973–1013, https://doi.org/10.5194/acp-22-973-2022, 2022.

6. If viscosity prediction data were used from AIOMFAC-web (via AIOMFAC-VISC), please cite the following papers describing AIOMFAC-VISC and its development:

   • Gervasi, N. R., Topping, D. O., and Zuend, A.: A predictive group-contribution model for the viscosity of aqueous organic aerosol, Atmos. Chem. Phys., 20, 2987–3008, https://doi.org/10.5194/acp-20-2987-2020, 2020.
   • Lilek, J. and Zuend, A.: A predictive viscosity model for aqueous electrolytes and mixed organic–inorganic aerosol phases, Atmos. Chem. Phys., 22, 3203–3233, https://doi.org/10.5194/acp-22-3203-2022, 2022.

Some additional references to articles on the use of AIOMFAC for thermodynamic equilibrium calculations, such as liquid–liquid phase separation calculation methods and gas–particle partitioning calculations of secondary organic aerosols, are listed on the About AIOMFAC page.