Hydration of 3-hydroxy-4,4-dimethylglutaric acid with dimethylamine complex and its atmospheric implications

doi:10.1039/c8cp04029j

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院安徽光学精密机械研究所

	Hydration of 3-hydroxy-4,4-dimethylglutaric acid with dimethylamine complex and its atmospheric implications
	Han, Ya-Juan 1,5; Feng, Ya-Juan 4; Miao, Shou-Kui 1,4; Jiang, Shuai 4; Liu, Yi-Rong 4; Wang, Chun-Yu 1,4; Chen, Jiao 3; Wang, Zhong-Quan 1,4; Huang, Teng 1; Li, Jie 4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018-10-28
卷号	20 期号:40 页码:25780-25791
ISSN号	1463-9076
DOI	10.1039/c8cp04029j
通讯作者	Huang, Wei(huangwei6@ustc.edu.cn)
英文摘要	Atmospheric aerosols have a tremendous influence on visibility, climate, and human health. New particle formation (NPF) is a crucial source of atmospheric aerosols. At present, certain field observations and experiments have discovered the presence of 3-hydroxy-4,4-dimethylglutaric acid (HDMGA), which may participate in NPF events. However, the nucleation mechanism of HDMGA has not been clearly understood. In addition, dimethylamine (DMA) is an important precursor of nucleation. The nucleation mechanism involving HDMGA and DMA has not been studied. In this study, the most stable structures of (HDMGA)(H2O)(n) (n = 0-3) and (HDMGA)(DMA)(H2O)(n) (n = 0-3) were obtained by using M06-2X coupled with the 6-311++G(3df,3pd) basis set. The -carboxyl group is directly attached to the amino group in all the most stable configurations. Proton transfer enhances the strength of a hydrogen bond, as well as promotes the generation of a global minimum structure. Temperature has a considerable influence on the distribution of isomers for (HDMGA)(DMA)(H2O)(3) as compared to the other investigated clusters. The Gibbs free energy values reveal that most of the clusters can exist in NPF, except for (HDMGA)(H2O)(1). The process of adding a cluster of (H2O)(n) more likely occurs in the atmosphere than gradually adding a single water molecule.
资助项目	National Natural Science Foundation of China[41775122] ; National Natural Science Foundation of China[21573241] ; 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] ; Key Research Program of the Chinese Academy of Sciences[ZDRW-ZS-2016-4-3-6] ; National Key Research and Development program[2016YFC0202203] ; National Key Research and Development program[2016YFC0202703] ; National Research Program for Key Issues in Air Pollution Control[DQGG0103]
WOS关键词	SECONDARY ORGANIC AEROSOL ; DENSITY-FUNCTIONAL THEORY ; PRE-NUCLEATION CLUSTERS ; GAS-PHASE HYDRATION ; SULFURIC-ACID ; EARTHS ATMOSPHERE ; OXALIC-ACID ; OXIDATION-PRODUCTS ; COMPOUND EMISSIONS ; PARTICLE FORMATION
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000448345800024
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; National Science Fund for Distinguished Young Scholars ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of Frontier Science, CAS ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Key Research and Development program ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; National Research Program for Key Issues in Air Pollution Control ; 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/334002/39931]
专题	合肥物质科学研究院_中科院安徽光学精密机械研究所
通讯作者	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.Chinese Acad Sci, Inst Urban Environm, Ctr Excellent Urban Atmospher Environm, Xiamen 361021, Fujian, Peoples R China 3.China Meteorol Adm Training Ctr, Anhui Branch, Hefei 230031, Anhui, Peoples R China 4.Univ Sci & Technol China, Sch Informat Sci & Technol, Hefei 230026, Anhui, Peoples R China 5.Univ Sci & Technol China, Sch Environm Sci & Optoelect Technol, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Han, Ya-Juan,Feng, Ya-Juan,Miao, Shou-Kui,et al. Hydration of 3-hydroxy-4,4-dimethylglutaric acid with dimethylamine complex and its atmospheric implications[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(40):25780-25791.
APA	Han, Ya-Juan.,Feng, Ya-Juan.,Miao, Shou-Kui.,Jiang, Shuai.,Liu, Yi-Rong.,...&Huang, Wei.(2018).Hydration of 3-hydroxy-4,4-dimethylglutaric acid with dimethylamine complex and its atmospheric implications.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(40),25780-25791.
MLA	Han, Ya-Juan,et al."Hydration of 3-hydroxy-4,4-dimethylglutaric acid with dimethylamine complex and its atmospheric implications".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.40(2018):25780-25791.