DOI: 10.1016/j.atmosenv.2017.07.032
Scopus记录号: 2-s2.0-85026192483
论文题名: Intermolecular interactions and its effect within Cr3+-containing atmospheric particulate matter using molecular dynamics simulations
作者: Shah D ; , Aldamzharov B ; , Bukayeva A ; , Amouei Torkmahalleh M ; , Ahmadi G
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2017
卷: 166 起始页码: 334
结束页码: 339
语种: 英语
英文关键词: Atmospheric Cr+3
; Molecular dynamics simulations
; Ozone
; Particulate matter
; VOC
Scopus关键词: Chromium
; Molecular dynamics
; Ozone
; Volatile organic compounds
; Atmospheric particles
; Atmospheric particulate matter
; Diffusion controlled
; Direct interactions
; Intermolecular interactions
; Molecular behavior
; Molecular dynamics simulations
; Particulate Matter
; Atmospheric chemistry
; benzene
; chloride ion
; chromium
; formaldehyde
; ozone
; volatile organic compound
; atmospheric chemistry
; atmospheric particle
; chromium
; concentration (composition)
; molecular analysis
; monitoring
; ozone
; particulate matter
; real time
; simulation
; volatile organic compound
; air
; Article
; atmosphere
; coated particle
; diffusion
; molecular dynamics
; particulate matter
; priority journal
; simulation
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: Efforts have been dedicated recently to monitor, quantify, and explore the effects of VOCs on Cr containing atmospheric particles. However, considering difficulties in real-time experimental measurements, several ambiguities remain in the atmospheric Cr chemistry. Herein, we use molecular dynamics simulations to investigate interactions of Cr3+ containing particles with three commonly present ‘additives’, ozone, benzene, and formaldehyde. Different scenarios with Cr+3 particles and the effect of air around particles are examined. Interestingly, we observed no direct interaction between Cr+3 and the three additives used. However, the presence of these additives alters Cr+3/water interactions. Further, we found that the diffusion of Cr+3 and the additives is fast, however the results indicate that chemistry within atmospheric particles is not diffusion controlled. Although the higher concentrations of additives compared to their solubility levels could be a limitation of this study, taken together, the results shed insights to molecular behavior of Cr+3 within atmospheric particles. © 2017 Elsevier Ltd Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/82359
Appears in Collections: 气候变化事实与影响
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作者单位: Chemical and Aerosol Research Team, Department of Chemical Engineering, School of Engineering, Nazarbayev University, Astana, Kazakhstan; Wallace H. Coulter School of Engineering, Clarkson University, Potsdam, NY, United States
Recommended Citation:
Shah D,, Aldamzharov B,, Bukayeva A,et al. Intermolecular interactions and its effect within Cr3+-containing atmospheric particulate matter using molecular dynamics simulations[J]. Atmospheric Environment,2017-01-01,166