An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters
Zhang, Rui2; Jiang, Shuai1; Liu, Yi-Rong1; Wen, Hui3; Feng, Ya-Juan1; Huang, Teng3; Huang, Wei1,3
刊名CHEMICAL PHYSICS
2018-05-11
卷号507期号:页码:44-50
ISSN号0301-0104
DOI10.1016/j.chemphys.2018.03.029
英文摘要

Despite the very important role of atmospheric aerosol nucleation in climate change and air quality, the detailed aerosol nucleation mechanism is still unclear. Here we investigated the formic acid (FA) involved multicomponent nucleation molecular clusters including sulfuric acid (SA), dimethylamine (DMA) and water (W) through a quantum chemical method. The thermodynamics and kinetics analysis was based on the global minima given by Basin-Hopping (BH) algorithm coupled with Density Functional Theory (DFT) and subsequent benchmarked calculations. Then the interaction analysis based on ElectroStatic Potential (ESP), Topological and Atomic Charges analysis was made to characterize the binding features of the clusters. The results show that FA binds weakly with the other molecules in the cluster while W binds more weakly. Further kinetic analysis about the time evolution of the clusters show that even though the formic acid's weak interaction with other nucleation precursors, its effect on sulfuric acid dimer steady state concentration cannot be neglected due to its high concentration in the atmosphere. (C) 2018 Published by Elsevier B.V.

资助项目National Natural Science Foundation of China[21403244] ; 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-2016-4-36] ; National Key Research and Development program[2016YFC0202203] ; National Key Research and Development program[2016YFC0203703]
WOS关键词AEROSOL NUCLEATION PRECURSORS ; PARTICLE FORMATION ; SULFURIC-ACID ; ATMOSPHERIC IMPLICATIONS ; HETEROGENEOUS REACTIONS ; QUANTUM-CHEMISTRY ; OXALIC-ACID ; DENSITY ; AMMONIA ; GROWTH
WOS研究方向Chemistry ; Physics
语种英语
出版者ELSEVIER SCIENCE BV
WOS记录号WOS:000430713400006
内容类型期刊论文
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/36314]  
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.Univ Sci & Technol China, Sch Informat Sci & Technol, Hefei 230026, Anhui, Peoples R China
2.Anhui Jianzhu Univ, Sch Elect & Informat Engn, Hefei 230601, Anhui, Peoples R China
3.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Atmospher Physicochem, Hefei 230031, Anhui, Peoples R China
推荐引用方式
GB/T 7714
Zhang, Rui,Jiang, Shuai,Liu, Yi-Rong,et al. An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters[J]. CHEMICAL PHYSICS,2018,507(无):44-50.
APA Zhang, Rui.,Jiang, Shuai.,Liu, Yi-Rong.,Wen, Hui.,Feng, Ya-Juan.,...&Huang, Wei.(2018).An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters.CHEMICAL PHYSICS,507(无),44-50.
MLA Zhang, Rui,et al."An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters".CHEMICAL PHYSICS 507.无(2018):44-50.
个性服务
查看访问统计
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。


©版权所有 ©2017 CSpace - Powered by CSpace