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- Title
ReaxFF/Ig Simulation on the Substituent Effect upon the Thermal Decomposition Mechanism of Nitrobenzene Compounds.
- Authors
ZHU Shuang-fei; ZHU Rui; ZHANG Shu-hai; LUO Chun-wang; FENG Shang-biao; LIU Guang-rui
- Abstract
The initial decomposition reactions of 1,3,5-trinitrobenzene (TNB), 2,4,6-trinitrotoluene (TNT) and 2,4,6-trini-troaniline (TNA) were studied using ReaxFF/Ig molecular dynamics simulation. The effect of methyl and amino group on the thermal decomposition of nitrobenzene compounds was elucidated through the reactant decompostion trend, initial decomposition pathway, main products and cluster analysis. The results show that the introduction of methyl and amino group changes the initial decomposition path ways of nitro products, and promotes the decomposition of reactants, increases the frequency of nitro isomerization reaction and intermolecular H or O atom transfer reaction, and reduces the frequency of direct nitro dissociation reaction, among which TNT is the most obvious. After the introduction of substituents, the number of hydrogen-containing products (OH, HO2N, H2, H2O and NH3) increases, and the number of ON and CO2 decreases. Due to the introduction of amino groups, TNA produces more N2. The introduction of substituents alters the oxygen balance of energetic molecules, resulting in differences in the initial decomposition mechanism of nitrobenzenes.
- Subjects
ATOM transfer reactions; NITROBENZENE; MOLECULAR dynamics; AMINO group; METHYL groups
- Publication
Chinese Journal of Explosives & Propellants, 2023, Vol 46, Issue 5, p411
- ISSN
1007-7812
- Publication type
Article
- DOI
10.14077/j.issn.1007-7812.202303017