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Molecular Dynamics Simulation of Ozonation of p-Nitrophenol at Room Temperature with ReaxFF Force Field
Wang Zi-Min1,2; Zheng Mo2; Xie Yong-Bing3; Li Xiao-Xia2,4; Zeng Ming1; Cao Hong-Bin3; Guo Li2,4
2017-05-31
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume33Issue:7Pages:1399-1410
Abstract

Understanding the reaction mechanism of phenol ozonation in coking wastewater is very important for industrial applications of the ozonation process. Ozonation of p-nitrophenol in water at 300 K was simulated by ReaxFF force field molecular dynamics (ReaxFF MD) employing the GPU-enabled high-performance code of GMD-Reax and a unique code of VARxMD developed in authors' group. Evolution trends of aromatic ring opening, CO2 generation, dominant radicals (center dot OH, center dot O2, center dot O), and H2O clusters were obtained. The simulated CO2 generation and reduction of aromatic ring could be described with pseudo-first-order kinetics. Moreover, the reaction pathways for the ozonation of p-nitrophenol can be divided into three stages: hydrogen abstraction, opening of the six-membered-ring structure, and the breaking of C-C bonds. The simulations revealed the important role of radicals and water clusters in the ozonation of p-nitrophenol. This work is an attempt to investigate the ozonation mechanism of phenols in aqueous solutions at room temperature using ReaxFF MD, which should be helpful for further experimental or theoretical investigation of the mechanism.

KeywordP-nitrophenol Ozonation Reaxff Md Radical Behavior Reaction Mechanism
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.3866/PKU.WHXB201704132
Indexed BySCI
Language英语
WOS KeywordCoking Waste-water ; Oxidation ; Degradation ; Ozone ; Mechanisms ; Pyrolysis ; Bed
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
Funding OrganizationNational Natural Science Foundation of China(21373227) ; National Science Fund for Distinguished Young Scholars, China(51425405) ; China's State Key Laboratory of Multiphase Complex Systems, China(COM2015A004)
WOS IDWOS:000403249300018
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/22714
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.China Univ Min & Technol, Sch Chem & Environm Engn, Beijing 100083, Beijing, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, Res Ctr Proc Pollut Control, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China
4.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Wang Zi-Min,Zheng Mo,Xie Yong-Bing,et al. Molecular Dynamics Simulation of Ozonation of p-Nitrophenol at Room Temperature with ReaxFF Force Field[J]. ACTA PHYSICO-CHIMICA SINICA,2017,33(7):1399-1410.
APA Wang Zi-Min.,Zheng Mo.,Xie Yong-Bing.,Li Xiao-Xia.,Zeng Ming.,...&Guo Li.(2017).Molecular Dynamics Simulation of Ozonation of p-Nitrophenol at Room Temperature with ReaxFF Force Field.ACTA PHYSICO-CHIMICA SINICA,33(7),1399-1410.
MLA Wang Zi-Min,et al."Molecular Dynamics Simulation of Ozonation of p-Nitrophenol at Room Temperature with ReaxFF Force Field".ACTA PHYSICO-CHIMICA SINICA 33.7(2017):1399-1410.
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基于ReaxFF力场的对硝基苯酚臭氧氧化(758KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
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