Predicting liquid–liquid phase separation in ternary organic–organic–water mixtures

Hyttinen, Noora

doi:10.1039/d3cp00691c

Cited by 3 publications

(1 citation statement)

References 46 publications

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“…At most 10 lowest chemical potential conformers were selected as inputs for the COSMOtherm calculations. However, only conformers with chemical potentials within 8 kJ mol −1 of the lowest chemical potential were used, in order to avoid including conformers with low COSMO energies but high chemical potentials (Hyttinen, 2023). More specifically, COSMOtherm gives high weights to conformers containing intramolecular Hbonds , because intramolecular H-bonds are favored in the COSMO energies (Kurtén et al, 2018).…”

Section: Input Files For Cosmotherm Calculationsmentioning

confidence: 99%

Comment on egusphere-2024-1182

2024

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Section: Input Files For Cosmotherm Calculationsmentioning

confidence: 99%

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2024

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The effect of atmospherically relevant aminium salts on water uptake

Hyttinen

2023

Atmos. Chem. Phys.

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Abstract. 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.

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Predicting hygroscopic growth of organosulfur aerosol particles using COSMOtherm

Li,

Buchholz,

Hyttinen

2024

Atmos. Chem. Phys.

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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.

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Predicting liquid–liquid phase separation in ternary organic–organic–water mixtures

Abstract: This study presents the computational liquid–liquid phase separation behavior of ternary atmospherically relevant mixtures that cannot be accessed experimentally.

Cited by 3 publications

References 46 publications

Comment on egusphere-2024-1182

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The effect of atmospherically relevant aminium salts on water uptake

Predicting hygroscopic growth of organosulfur aerosol particles using COSMOtherm

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