Predicting hygroscopic growth of organosulfur aerosol particles using COSMOtherm

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 with short carbon chains (C1–C5) and oxygen-containing functional groups in the form of sodium, potassium, or ammonium salts and their mixtures with ammonium sulfate. The hygroscopic growth factors (HGFs) of these OS compounds have been experimentally studied. Here, the HGFs were calculated from mass fraction of water that was 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.