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Molecular simulation study of the stabilization process of NEPE propellant

Defence Technology（防务技术） 2023年第7期25卷 220-230页

作者： Ling-ze Kong Ke-hai Dong Ai-min Jiang Chuan-lu Yang Yan-hui Tang Yun-dong Xiao Department of Aircraft Engineering Naval Aviation UniversityYantai264001China School of Physics and Optoelectronic Engineering Ludong UniversityYantai264001China

In this reported study, the density functional theory(DFT) was used at the(U)B3LYP/6-311G(d,p) level to investigate the stabilization process of the nitrate ester plasticized polyether propellant(NEPE). Molecular simulations were conducted of the reaction that generates NO_(2), the autocatalytic and aging reaction triggered by the NO_(2), and the nitrogen dioxide absorption reaction of the stabilizers during the propellent stabilization process. These simulations were derived using the transition-state theory(TST)and variational transition-state theory(vtst). The simulation results suggested that the stabilization of the NEPE propellant consisted of three stages. First, heat and NO_(2) were generated during the denitrification reaction of nitroglycerine(NG) and 1,2,4-butanetriol trinitrate(BTTN) in the NEPE ***, nitroso products were generated by the reactions of N-Methyl-4-nitroaniline(MNA) and 2-nitrodiphenylamine(2NDPA) with NO_(2). Third, the stabilizers were exhausted and the autocatalytic reaction of NG and BTTN and the aging reaction of polyethylene glycol(PEG) were triggered by the heat and NO_(2)generated in the first stage. By comparing the energy barriers of the various reactions, it was found that the NO_(2)generated from the denitrification reaction significantly reduced the reaction energy barrier to 105.56-126.32 kJ/mol, also increased the reaction rate constant, and decreased the thermal stability and energetic properties of the NEPE propellant. In addition, the NO_(2)also weakened the mechanical properties of the NEPE propellant by attacking the-CH2groups and the O atoms in the PEG molecular chain. The energy barriers of the reactions of MNA and 2NDPA with NO_(2)(94.61-133.61 k J/mol) were lower than those of the autocatalytic and decomposition reactions of NG, BTTN, and the aging reactions of PEG(160.30-279.46 kJ/mol). This indicated that, by eliminating NO_(2), the stabilizer in the NEPE propellant can effectively prevent NO_(2)from

关键词： NEPE propellant Stabilizer Stabilization process Molecular simulation DFT vtst

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Direct ab initio dynamics study of radical C4H（Χ~2 Σ+）+ CH4 reaction

Direct ab initio dynamics study of radical C4H（Χ~2 Σ+）+ ...

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中国化学会第28届学术年会

作者： Rui-Ping Huo,Xiang Zhang,Xu-Ri Huang,Ji-Lai Li,Chia-Chung Sun State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023,People''s Republic of China School of Chemistry and Materials Science,Shanxi Normal University,Linfen 041004,People''s Republic of China

The methane（CH4）hydrogen abstraction reaction by linear butadiynyl radical C4H（CCCCH）has been investigated by direct ab initio dynamics over a wide temperature range 100-3000K *** potential energy surfaces（PESs）have been constructed at the CCSD（T）/aug-cc-pVTZ//BB1K/6-311G（d,p）levels of *** different hydrogen abstraction channels by C1 and C4 of C4H（C1C2C3C4H）have been *** results indicate that C1 position of C4H is a more reactive *** electron transfer behaviors of two possible channels are also analyzed by quasi-restricted orbital（QRO）in *** rate constants calculated by canonical variational transition-state theory（CVT）with the small-curvature tunneling correction（SCT）are in excellent agreement with available experimental *** normal and three-parameter expressions of Arrhenius rate constants are also provided within *** is expected to be helpful for further studies on the reaction dynamics behaviors over a wide temperature range where no experimental data is available so far.

关键词： C4H CH4 rate constants vtst temperature dependence

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