Atomic insights into the thermal runaway process of hydrogen peroxide and 1,3,5-trimethybenzene mixture: Combining ReaxFF MD and DFT methods | |
Qian, Yanan1; Xu, Wei1; Zhan, Jin-Hui2; Jia, Xuewu1; Zhang, Fan1 | |
刊名 | PROCESS SAFETY AND ENVIRONMENTAL PROTECTION |
2021-03-01 | |
卷号 | 147页码:578-588 |
关键词 | Hydrogen Peroxide Organics Reaxff Md Dft Calculation Thermal Runaway |
ISSN号 | 0957-5820 |
DOI | 10.1016/j.psep.2020.12.036 |
英文摘要 | The explosive hazard of hydrogen peroxide (H2O2) and organics mixtures had drawn much attention, but the mechanism is still unclear. In this work, the atomic insights into the thermal runaway process of H2O2 and 1,3,5-trimethylbenzene (TMB) mixture was conducted using a new approach of combining reactive molecular dynamics (ReaxFF MD) and density function theory (DFT). The detailed reaction pathways were obtained through ReaxFF MD. The kinetic and thermal properties of main reaction steps were examined by DFT. This work divided the thermal runaway process into two stages. In stage I, H2O2 molecules were decomposed first to generate center dot OOH and center dot OH free radicals. The center dot OH radicals induced the initial oxidation of TMB molecular through H-abstraction and center dot OH-combine reaction steps with the highest thermal energy of 921.76 kJ/mol released, evoking the opening and cracking of benzene ring. In stage II, once the generated small molecules were further oxidized, the reactions showed a runaway for the massive thermal energy released, which explains the mechanism of larger potential risk of H2O2-organics mixture. Notably, center dot OH is the most crucial free radical carrier for the whole reaction process, the explosion hazard will be inhibited or weakened if the concentration of center dot OH radical is controlled. It is expected that this work will help researchers and industrial practitioners to better understand the intrinsic thermal hazard of H2O2-organics, and provide valuable guidance for the further development of efficient explosion suppression methods. (C) 2021 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved. |
资助项目 | National Key Research and Development Program of China[2017YFC0804707] ; National Key Research and Development Program of China[2018YFC0808500] ; Technology Development Program of SINOPEC, China[KL20025] |
WOS研究方向 | Engineering |
语种 | 英语 |
出版者 | ELSEVIER |
WOS记录号 | WOS:000623811400048 |
资助机构 | National Key Research and Development Program of China ; Technology Development Program of SINOPEC, China |
内容类型 | 期刊论文 |
源URL | [http://ir.ipe.ac.cn/handle/122111/48061] |
专题 | 中国科学院过程工程研究所 |
通讯作者 | Qian, Yanan; Xu, Wei |
作者单位 | 1.SINOPEC Res Inst Safety Engn, State Key Lab Safety & Control Chem, Qingdao 266071, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
推荐引用方式 GB/T 7714 | Qian, Yanan,Xu, Wei,Zhan, Jin-Hui,et al. Atomic insights into the thermal runaway process of hydrogen peroxide and 1,3,5-trimethybenzene mixture: Combining ReaxFF MD and DFT methods[J]. PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,2021,147:578-588. |
APA | Qian, Yanan,Xu, Wei,Zhan, Jin-Hui,Jia, Xuewu,&Zhang, Fan.(2021).Atomic insights into the thermal runaway process of hydrogen peroxide and 1,3,5-trimethybenzene mixture: Combining ReaxFF MD and DFT methods.PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,147,578-588. |
MLA | Qian, Yanan,et al."Atomic insights into the thermal runaway process of hydrogen peroxide and 1,3,5-trimethybenzene mixture: Combining ReaxFF MD and DFT methods".PROCESS SAFETY AND ENVIRONMENTAL PROTECTION 147(2021):578-588. |
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