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DOI	10.1016/j.atmosenv.2020.118139
	Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation
	Cao H.; Liu Y.-R.; Huang T.; Jiang S.; Wang Z.-H.; Liu Y.; Feng Y.-J.; Huang W.
发表日期	2021
ISSN	1352-2310
卷号	246
英文摘要	New particle formation (NPF) is the main source of atmospheric aerosols, and amino acids have been detected as the important components of atmospheric particulate matter. However, the role played by amino acids with different functional groups in the initial events of nucleation remains unclear. In this study, the interactions of alanine (Ala) and serine (Ser), which differ structurally by one hydroxyl group, with sulfuric acid were studied at the M06-2X/6-311 + G (d, p) theory level. Structural and thermochemical analysis results show that in small clusters, the introduction of the Ser's hydroxyl groups leads to the synergistic effect, which promotes proton transfer and improves the stability of the clusters. With the increase of cluster's size, the synergistic effect gradually reduces, the introduction of hydroxyl groups hinders the formation of hydrogen bonds between amino and carboxyl groups of Ser molecules with sulfuric acid molecules, resulting in the steric effect, reducing the stability of the clusters. Atmospheric relevance analysis results show that the formation rates of the clusters are positively correlated with the concentrations of sulfuric acid and amino acid, but negatively correlated with temperature. The temperature dependence of (SA)m (Ser)m is lower than that of (SA)n (Ala)n (n, m = 1–2, n = m), indicating for small clusters, the synergistic effect improves the stability of the clusters and plays an important role in the formation rates. The formation rates of (SA)m (Ser)m are slightly lower than that of (SA)n (Ala)n (n, m = 3–4), indicating for large clusters, the steric effect reduces the stability of the clusters and the concentrations of amino acid and sulfuric acid, temperature have greater influence on the formation rates. © 2020
关键词	Amino acids Formation rate New particle formation Proton transfer Steric effect Synergistic effect
语种	英语
scopus关键词	Atmospheric aerosols; Atmospheric temperature; Crystallization; Group theory; Hydrogen bonds; Molecules; Nucleation; Particle size analysis; Stability; Sulfuric acid; Temperature distribution; Atmospheric particulate matter; Carboxyl groups; Homogeneous nucleation; New particle formation; Relevance analysis; Synergistic effect; Temperature dependence; Thermochemical analysis; Amino acids; alanine; carboxyl group; hydroxyl group; monomer; serine; sulfuric acid; aerosol; amino acid; nucleation; sulfuric acid; thermochemistry; Article; atmospheric particulate matter; chemical analysis; chemical interaction; chemical structure; energy; hydrogen bond; priority journal; proton transport; temperature dependence; thermodynamics
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/248662
作者单位	School of Information Science and Technology, University of Science and Technology of China, Hefei, Anhui 230026, China; Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China; CAS Center for Excellent in Urban Atmospheric Environment, Xiamen, Fujian 361021, China
推荐引用方式 GB/T 7714	Cao H.,Liu Y.-R.,Huang T.,et al. Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation[J],2021,246.
APA	Cao H..,Liu Y.-R..,Huang T..,Jiang S..,Wang Z.-H..,...&Huang W..(2021).Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation.ATMOSPHERIC ENVIRONMENT,246.
MLA	Cao H.,et al."Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation".ATMOSPHERIC ENVIRONMENT 246(2021).