气候变化领域集成服务门户(CCPortal): Thermodynamic properties of isoprene-and monoterpene-derived organosulfates estimated with COSMOtherm

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DOI	10.5194/acp-20-5679-2020
	Thermodynamic properties of isoprene-and monoterpene-derived organosulfates estimated with COSMOtherm
	Hyttinen N.; Elm J.; Malila J.; Calderón S.M.; Prisle N.L.
发表日期	2020
ISSN	16807316
起始页码	5679
结束页码	5696
卷号	20 期号:9
英文摘要	Organosulfates make significant contributions to atmospheric secondary organic aerosol (SOA), but little is known about the thermodynamic properties of atmospherically relevant organosulfates. We have used the COSMOtherm program to calculate both the gas-and condensed-phase properties of previously identified atmospherically relevant monoterpene-and isoprene-derived organosulfates. Properties include solubilities, activities and saturation vapor pressures, which are critical to the aerosolphase stability and atmospheric impact of organosulfate SOA. Based on the estimated saturation vapor pressures, the organosulfates of this study can all be categorized as semivolatile or low-volatile, with saturation vapor pressures 4 to 8 orders of magnitude lower than that of sulfuric acid. The estimated pKa values of all the organosulfates indicate a high degree of dissociation in water, leading in turn to high dissociation-corrected solubilities. In aqueous mixtures with inorganic sulfate, COSMOtherm predicts a salting-out of both the organosulfates and their sodium salts from inorganic co-solutes. The salting-out effect of ammonium sulfate (less acidic) is stronger than of ammonium bisulfate (more acidic). Finally, COSMOtherm predicts liquid-liquid-phase separation in systems containing water and monoterpenederived organosulfates. The COSMOtherm-estimated properties support the observed stability of organosulfates as SOA constituents and their long-range transport in the atmosphere but also show significant variation between specific compounds and ambient conditions. © 2020 Author(s).
关键词	aerosol atmospheric chemistry isoprene long range transport monoterpene thermodynamic property
语种	英语
来源机构	Atmospheric Chemistry and Physics
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/132036
推荐引用方式 GB/T 7714	Hyttinen N.,Elm J.,Malila J.,et al. Thermodynamic properties of isoprene-and monoterpene-derived organosulfates estimated with COSMOtherm[J]. Atmospheric Chemistry and Physics,2020,20(9).
APA	Hyttinen N.,Elm J.,Malila J.,Calderón S.M.,&Prisle N.L..(2020).Thermodynamic properties of isoprene-and monoterpene-derived organosulfates estimated with COSMOtherm.,20(9).
MLA	Hyttinen N.,et al."Thermodynamic properties of isoprene-and monoterpene-derived organosulfates estimated with COSMOtherm".20.9(2020).