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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
2021-03-01
Source PublicationPROCESS SAFETY AND ENVIRONMENTAL PROTECTION
ISSN0957-5820
Volume147Pages:578-588
Abstract

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.

KeywordHydrogen Peroxide Organics Reaxff Md Dft Calculation Thermal Runaway
DOI10.1016/j.psep.2020.12.036
Language英语
Funding ProjectNational 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 Research AreaEngineering
WOS SubjectEngineering, Environmental ; Engineering, Chemical
Funding OrganizationNational Key Research and Development Program of China ; Technology Development Program of SINOPEC, China
WOS IDWOS:000623811400048
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/48062
Collection中国科学院过程工程研究所
Corresponding AuthorQian, Yanan; Xu, Wei
Affiliation1.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
Recommended Citation
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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