07 May 2024
 | 07 May 2024

Predicting Hygroscopic Growth of Organosulfur Aerosol Particles Using COSMOtherm

Zijun Li, Angela Buchholz, and Noora Hyttinen

Abstract. Organosulfur (OS) compounds are important sulfur species in atmospheric aerosol particles, due to the reduction of global inorganic sulfur emissions. Understanding the physicochemical properties, such as hygroscopicity, of OS compounds is important for predicting future aerosol-cloud-climate interactions. However, their hygroscopicity is not yet well understood due to the scarcity of authentic standards. In this work, we investigated a group of OS compounds and their mixtures with ammonium sulfate, for which the hygroscopic growth factors (HGF) have been experimentally studied. Here, the HGFs were calculated from water activities computed using the conductor-like screening model for real solvents (COSMO-RS). A good agreement was found between the model-estimated and experimental HGFs for the studied OS compounds. This quantum chemistry-based approach for HGF estimation will open up the possibility of investigating the hygroscopicity of other OS compounds present in the atmosphere.

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Zijun Li, Angela Buchholz, and Noora Hyttinen

Status: final response (author comments only)

Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor | : Report abuse
  • RC1: 'Comment on egusphere-2024-1182', Anonymous Referee #1, 05 Jun 2024
  • RC2: 'Comment on egusphere-2024-1182', Anonymous Referee #2, 25 Jun 2024
  • AC1: 'Reply on RC1 and RC2, egusphere-2024-1182', Zijun Li, 12 Jul 2024
Zijun Li, Angela Buchholz, and Noora Hyttinen
Zijun Li, Angela Buchholz, and Noora Hyttinen


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Short summary
Evaluating organosulfur (OS) hygroscopicity is important for assessing the aerosol-cloud climate interactions in the post-fossil fuel future, when SO2 emissions decrease and OS compounds become increasingly important. Here, a state-of-the-art quantum-chemistry-based method was used to predict the hygroscopic growth factors (HGFs) of a group of atmospherically relevant OS compounds and their mixtures with AS. A good agreement was observed between their model-estimated and experimental HGFs.