2023

Hyttinen, Noora

Atmospheric new particle formation is initiated by clustering of gaseous precursors, such as small acids and bases. The hygroscopic properties of those precursors therefore affect the hygroscopic properties of aerosol particles. In this work, the water uptake of different salts consisting of atmospheric small acids and amines was studied computationally using the conductor-like screening model for real solvents (COSMO-RS). This method allows for the prediction of water activities in atmospherically relevant salts that have not been included in other thermodynamics models. Water activities are reported here for binary aqueous salt solutions, as well as ternary solutions containing proxies for organic aerosol constituents. The order of the studied cation species regarding water activities is similar in sulfate, iodate, and methylsulfonate, as well as in bisulfate and nitrate. Predicted water uptake strengths (in mole fraction) conform to the following orders: tertiary > secondary > primary amines and guanidinos > amino acids. The addition of water-soluble organic to the studied salts generally leads to weaker water uptake compared to pure salts. On the other hand, water-insoluble organic likely phase separates with aqueous salt solutions, leading to minimal effects on water uptake.