臭氧氧化焦化废水中酚类分子的ReaxFF-MD模拟
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- 英文论文题名：Mechanism investigation of phenolic compound ozonation by ReaxFF MD
- 论文作者：王子民 ; 郑默 ; 谢勇冰 ; 李晓霞 ; 刘晓龙 ; 郭力 ; 曹宏斌 ; 曾鸣
- 英文论文作者：Zimin Wang ; Mo Zheng ; Yongbing Xie ; Xiaoxia Li ; Xiaolong Liu ; Li Guo ; Hongbin Cao ; Ming Zeng ; State Key Laboratory of Multiphase Complex Systems ; Institute of Process Engineering ; Chinese Academy of Sciences ; China University of Mining and Technology Beijing
- 年：2016
- 作者机构：中国科学院过程工程研究所多相复杂系统国家重点实验室;中国矿业大学(北京);
- 论文关键词：酚类分子 ; 臭氧氧化 ; ReaxFF MD ; GMD-Reax ; VARxMD
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学
- 语种：中文
- 分类号：X784
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十五分会 ; 化学信息学与化学计量学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：201k
- 原文格式：D
- 会议级别：全国
摘要
本文基于ReaxFF~([1])反应力场的反应分子动力学模拟方法(ReaxFF MD),以探索臭氧氧化焦化废水中部分酚类分子的反应机理为目标,采用本课题组自主开发的国际上首个基于GPU加速的ReaxFF MD程序系统GMD-Reax~([2])和首个基于化学信息学的化学反应分析工具VARxMD~([3]),对含酚分子-臭氧-羟基-水的大规模体系(~10,000原子)进行ReaxFFMD模拟尝试,考察了低温条件下的慢升温和500 K恒温过程中臭氧降解焦化废水中酚类分子的行为。通过对比不同的酚分子体系模拟结果,得到了酚分子在臭氧-羟基-水环境中被氧化的活性顺序,并获得各体系中主要自由基的演变趋势,揭示了羟基在臭氧处理废水过程中的重要作用。
In this paper,GMD-Reax,the first GPU-enabled ReaxFF-MD program and VARxMD,the first software for reaction analysis of ReaxFF-MD simulation were used to explore the reaction mechanisms for the ozonation of phenolic compounds in coking waste water.The degradation mechanism of phenolic compounds by ozone and evolution tendencies of radicals are observed in the simulations of heating up and NVT at 500 K.The activity sequence of different phenolic compounds are obtained from the large-scale ReaxFF-MD simulation.Analysis of the trajectories indicates that the hydroxyl radical plays a key role in six-membered ring opening,which accelerates the oxidation process of the phenolic compounds.
In this paper,GMD-Reax,the first GPU-enabled ReaxFF-MD program and VARxMD,the first software for reaction analysis of ReaxFF-MD simulation were used to explore the reaction mechanisms for the ozonation of phenolic compounds in coking waste water.The degradation mechanism of phenolic compounds by ozone and evolution tendencies of radicals are observed in the simulations of heating up and NVT at 500 K.The activity sequence of different phenolic compounds are obtained from the large-scale ReaxFF-MD simulation.Analysis of the trajectories indicates that the hydroxyl radical plays a key role in six-membered ring opening,which accelerates the oxidation process of the phenolic compounds.
引文
[1]van Duin,ACT;Dasgupta,S.;Lorant,F.;Goddard,WA.J Phys Chem.2001,105(41):9396.
[2]Zheng,M.;Li,X.;and Guo,L.J Mol Graph Model.2013,41:1-11.
[3]Liu,J.;Li,X.;Guo,Li.;Zheng,M.;Han,J.;Yuan,X.;Nie,F.;Liu,X.J Mol Graph Model.2014,53(9):13-22.
[2]Zheng,M.;Li,X.;and Guo,L.J Mol Graph Model.2013,41:1-11.
[3]Liu,J.;Li,X.;Guo,Li.;Zheng,M.;Han,J.;Yuan,X.;Nie,F.;Liu,X.J Mol Graph Model.2014,53(9):13-22.