期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 124, 期 23, 页码 4801-4812出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c04285
关键词
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资金
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme, Project SURFACE [717022]
- Academy of Finland [308238, 314175]
- Academy of Finland (AKA) [308238, 314175, 308238, 314175] Funding Source: Academy of Finland (AKA)
We estimated aqueous solubilities and activity coefficients of atmospherically relevant highly oxidized multifunctional organic compounds in binary mixtures with water at temperatures between 278.15 and 338.15 K, using the COSMOtherm program. Physicochemical properties of organic aerosol constituents are needed in the modeling of atmospheric aerosol processes. As experimental data are often impossible to obtain, reliable estimates from theoretical approaches are a promising path to fill this gap. We investigated the effect of intramolecular hydrogen bonds on the estimation of these condensed-phase properties, attempting to improve the agreement between experimental and estimated values. Citric, tartaric, malic, and maleic acids, which are often used in atmospheric models as representatives of oxidized compounds, were selected to benchmark our calculations. In addition, we estimated aqueous solubilities and activity coefficients of alpha-pinene-derived organosulfates and highly oxidized isoprene-derived organic compounds, for which no experimental data are available. Our results indicate that the absolute aqueous solubility and activity coefficient estimates of citric, tartaric, malic, and maleic acids, and likely other multifunctional organics, can be improved significantly by selecting conformers on the basis of their intramolecular hydrogen bonding in COSMOtherm calculations.
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