气候变化领域集成服务门户(CCPortal): Comparison of saturation vapor pressures of alpha-pinene + O-3 oxidation products derived from COSMO-RS computations and thermal desorption experiments

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DOI	10.5194/acp-22-1195-2022
	Comparison of saturation vapor pressures of alpha-pinene + O-3 oxidation products derived from COSMO-RS computations and thermal desorption experiments
	Hyttinen, Noora; Pullinen, Iida; Nissinen, Aki; Schobesberger, Siegfried; Virtanen, Annele; Yli-Juuti, Taina
发表日期	2022
ISSN	1680-7316
EISSN	1680-7324
起始页码	1195
结束页码	1208
卷号	22 期号:2 页码:14
英文摘要	Accurate information on gas-to-particle partitioning is needed to model secondary organic aerosol formation. However, determining reliable saturation vapor pressures of atmospherically relevant multifunctional organic compounds is extremely difficult. We estimated saturation vapor pressures of alpha-pinene-ozonolysis-derived secondary organic aerosol constituents using Filter Inlet for Gases and AEROsols (FIGAERO)-chemical ionization mass spectrometer (CIMS) experiments and conductor-like screening model for real solvents (COSMO-RS). We found a good agreement between experimental and computational saturation vapor pressures for molecules with molar masses around 190 g mol(-1) and higher, most within a factor of 3 comparing the average of the experimental vapor pressures and the COSMO-RS estimate of the isomer closest to the experiments. Smaller molecules likely have saturation vapor pressures that are too high to be measured using our experimental setup. The molecules with molar masses below 190 g mol(-1) that have differences of several orders of magnitude between the computational and experimental saturation vapor pressures observed in our experiments are likely products of thermal decomposition occurring during thermal desorption. For example, dehydration and decarboxylation reactions are able to explain some of the discrepancies between experimental and computational saturation vapor pressures. Based on our estimates, FIGAERO-CIMS can best be used to determine saturation vapor pressures of compounds with low and extremely low volatilities at least down to 10(-10) Pa in saturation vapor pressure.
学科领域	Environmental Sciences; Meteorology & Atmospheric Sciences
语种	英语
WOS研究方向	Environmental Sciences & Ecology ; Meteorology & Atmospheric Sciences
WOS记录号	WOS:000748747700001
来源期刊	ATMOSPHERIC CHEMISTRY AND PHYSICS
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/273242
作者单位	University of Eastern Finland; University of Jyvaskyla
推荐引用方式 GB/T 7714	Hyttinen, Noora,Pullinen, Iida,Nissinen, Aki,et al. Comparison of saturation vapor pressures of alpha-pinene + O-3 oxidation products derived from COSMO-RS computations and thermal desorption experiments[J],2022,22(2):14.
APA	Hyttinen, Noora,Pullinen, Iida,Nissinen, Aki,Schobesberger, Siegfried,Virtanen, Annele,&Yli-Juuti, Taina.(2022).Comparison of saturation vapor pressures of alpha-pinene + O-3 oxidation products derived from COSMO-RS computations and thermal desorption experiments.ATMOSPHERIC CHEMISTRY AND PHYSICS,22(2),14.
MLA	Hyttinen, Noora,et al."Comparison of saturation vapor pressures of alpha-pinene + O-3 oxidation products derived from COSMO-RS computations and thermal desorption experiments".ATMOSPHERIC CHEMISTRY AND PHYSICS 22.2(2022):14.