S2AS v1.0 and 2D polarity–volatility lumping framework  v1.0: automated compound classification and scalable  lumping for organic aerosol modelling

Amaladhasan, Dalrin Ampritta; Hassan-Barthaux, Dan; Zuend, Andreas

doi:10.5194/gmd-19-4601-2026

Articles | Volume 19, issue 10

https://doi.org/10.5194/gmd-19-4601-2026

© Author(s) 2026. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/gmd-19-4601-2026

© Author(s) 2026. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 19, issue 10

Model description paper

|

28 May 2026

Model description paper |

| 28 May 2026

S2AS v1.0 and 2D polarity–volatility lumping framework v1.0: automated compound classification and scalable lumping for organic aerosol modelling

Dalrin Ampritta Amaladhasan, Dan Hassan-Barthaux, and Andreas Zuend

Supplement

https://doi.org/10.5194/gmd-19-4601-2026-supplement

Data sets

Alpha-pinene and Toluene SOA system data used in Amaladhasan et al for 2D lumping Dalrin Ampritta Amaladhasan et al. https://doi.org/10.5281/zenodo.17088390

Model code and software

S2AS SMILES to AIOMFAC code repository Andreas Zuend et al. https://github.com/andizuend/S2AS__SMILES_to_AIOMFAC

2D polarity–volatility framework code repository Andreas Zuend et al. https://github.com/andizuend/2D_Polarity_Volatility_lumping

SMILES to AIOMFAC subgroups (S2AS) tool Dalrin Ampritta Amaladhasan and Andreas Zuend https://doi.org/10.5281/zenodo.18968164

2D polarity–volatility lumping framework Dalrin Ampritta Amaladhasan and Andreas Zuend https://doi.org/10.5281/zenodo.18968224

SMILES_to_sat_vapour_pressure Andreas Zuend et al. https://doi.org/10.5281/zenodo.17172675

Short summary

A 2-dimensional polarity–volatility framework is introduced. It enables the automated characterization of thousands of organics and their systematic lumping into adjustable sets of surrogate components. A new polarity metric based on an activity coefficient ratio is presented for use in this framework. A related molecule substructure parsing tool for input file generation is introduced. This framework enables reduced-complexity representations of near-explicit organic aerosol systems.