Molecular Dynamics Simulation of Ozonation of p-Nitrophenol at Room Temperature with ReaxFF Force Field
文献类型：期刊论文
| 作者 | Wang Zi-Min1,2; Zheng Mo2; Xie Yong-Bing3; Li Xiao-Xia2,4; Zeng Ming1; Cao Hong-Bin3; Guo Li2,4 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2017-05-31 |
| 卷号 | 33期号:7页码:1399-1410 |
| 关键词 | p-Nitrophenol Ozonation ReaxFF MD Radical behavior Reaction mechanism |
| ISSN号 | 1000-6818 |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | COKING WASTE-WATER ; OXIDATION ; DEGRADATION ; OZONE ; MECHANISMS ; PYROLYSIS ; BED |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000403249300018 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/22714]  |
| 专题 | 过程工程研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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