Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation

doi:10.1016/j.atmosenv.2020.118139

	Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation
	Cao, Hui 2; Liu, Yi-Rong 2; Huang, Teng 1; Jiang, Shuai 2; Wang, Zi-Hang 2; Liu, Ying 2; Feng, Ya-Juan 2; Huang, Wei 1,2,3
刊名	ATMOSPHERIC ENVIRONMENT
	2021-02-01
卷号	246
关键词	New particle formation Amino acids Proton transfer Synergistic effect Steric effect Formation rate
ISSN号	1352-2310
DOI	10.1016/j.atmosenv.2020.118139
通讯作者	Feng, Ya-Juan(fengyj6@ustc.edu.cn) ; Huang, Wei(huangwei6@ustc.edu.cn)
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.
资助项目	National Natural Science Foundation of China[41877305] ; National Natural Science Foundation of China[41605099] ; National Natural Science Foundation of China[41705097] ; National Natural Science Foundation of China[41705111] ; National Natural Science Foundation of China[41775112] ; National Natural Science Foundation of China[41527808] ; National Science Fund for Distinguished Young Scholars[41725019] ; Key Research Program of Frontier Science, CAS[QYZDB-SSW-DQC031] ; National Key Research and Development program[2016YFC0202203] ; National Research Program for Key Issues in Air Pollution Control[DQGG0103]
WOS研究方向	Environmental Sciences & Ecology ; Meteorology & Atmospheric Sciences
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000634461000019
资助机构	National Natural Science Foundation of China ; National Science Fund for Distinguished Young Scholars ; Key Research Program of Frontier Science, CAS ; National Key Research and Development program ; National Research Program for Key Issues in Air Pollution Control
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/121376]
专题	中国科学院合肥物质科学研究院
通讯作者	Feng, Ya-Juan; Huang, Wei
作者单位	1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Atmospher Physicochem, Hefei 230031, Anhui, Peoples R China 2.Univ Sci & Technol China, Sch Informat Sci & Technol, Hefei 230026, Anhui, Peoples R China 3.CAS Ctr Excellent Urban Atmospher Environm, Xiamen 361021, Fujian, Peoples R China
推荐引用方式 GB/T 7714	Cao, Hui,Liu, Yi-Rong,Huang, Teng,et al. Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation[J]. ATMOSPHERIC ENVIRONMENT,2021,246.
APA	Cao, Hui.,Liu, Yi-Rong.,Huang, Teng.,Jiang, Shuai.,Wang, Zi-Hang.,...&Huang, Wei.(2021).Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation.ATMOSPHERIC ENVIRONMENT,246.
MLA	Cao, Hui,et al."Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation".ATMOSPHERIC ENVIRONMENT 246(2021).