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
发表期刊ACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
卷号33期号:7页码:1399-1410
摘要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.
关键词P-nitrophenol Ozonation Reaxff Md Radical Behavior Reaction Mechanism
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.3866/PKU.WHXB201704132
收录类别SCI
语种英语
关键词[WOS]COKING WASTE-WATER ; OXIDATION ; DEGRADATION ; OZONE ; MECHANISMS ; PYROLYSIS ; BED
WOS研究方向Chemistry
WOS类目Chemistry, Physical
项目资助者National 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记录号WOS:000403249300018
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22714
专题湿法冶金清洁生产技术国家工程实验室
作者单位1.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
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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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