气候变化领域集成服务门户(CCPortal): The role of air-water interface in the SO3 hydration reaction

CCPortal

DOI	10.1016/j.atmosenv.2020.117514
	The role of air-water interface in the SO3 hydration reaction
	Lv G.; Sun X.
发表日期	2020
ISSN	1352-2310
卷号	230
英文摘要	H2SO4 is an important pollutant in the atmosphere, and it mainly be formed through the oxidation of SO2. SO3 produced from the oxidation of SO2 is a precursor of H2SO4. Considering that understanding of SO3 hydration reaction at the air-water interface is limited, we combined the classical molecular dynamics simulations (classical MD) with Born–Oppenheimer MD simulations and ab initio calculations to study the SO3 reaction with H2O at air-water interface. The free energy and impinging results indicate that the SO3 molecules can easily be trapped by water droplets. After uptake by the interface, the SO3 can react rapidly with water molecules to form the ion pair of HSO4− and H3O+ or H2SO4 within a few picoseconds. In the interfacial hydration mechanism, the loop-structure formation is not prerequisite of the hydration reaction, which is obviously different from the corresponding gas-phase hydration reaction of SO3. The work is meaningful for understanding the heterogeneous formation of H2SO4 and the contribution of interfacial reaction to the new particle formation. © 2020 Elsevier Ltd
关键词	Air-water interface BOMD Hydration of SO3 Sulfuric acid
语种	英语
scopus关键词	Air; Calculations; Free energy; Hydration; Molecular dynamics; Molecules; Reaction kinetics; Ab initio calculations; Air water interfaces; Classical molecular dynamics; Heterogeneous formation; Hydration mechanisms; Hydration reaction; New particle formation; Water molecule; Phase interfaces; hydrogen; hydronium ion; sulfur trioxide; sulfuric acid; unclassified drug; water; air-water interaction; gas phase reaction; hydration; oxidation; pollutant removal; salt; air; Article; chemical reaction; chemical structure; energy; hydration; molecular dynamics; oxidation; priority journal
来源期刊	ATMOSPHERIC ENVIRONMENT
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/249182
作者单位	Environment Research Institute, Shandong University, Qingdao, 266237, China
推荐引用方式 GB/T 7714	Lv G.,Sun X.. The role of air-water interface in the SO3 hydration reaction[J],2020,230.
APA	Lv G.,&Sun X..(2020).The role of air-water interface in the SO3 hydration reaction.ATMOSPHERIC ENVIRONMENT,230.
MLA	Lv G.,et al."The role of air-water interface in the SO3 hydration reaction".ATMOSPHERIC ENVIRONMENT 230(2020).