Materials Reports  2021, Vol. 35 Issue (z2): 535-539 |
| POLYMERS AND POLYMER MATRIX COMPOSITES |
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| Theoretical Study on the Thermal Decomposition Mechanism of 2,4-Dinitroimidazole |
| SUN Yi, XU Yewei
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| Engineering Research Center of Biomass Materials, Ministry of Education,School of Materials Science and Engineering, Southwest University of Science and Technologhy, Mianyang 621010, China |
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Abstract The geometry structures of 2,4-Dinitroimidazole were calculated by density functional theory at the B3LYP/6-311G(d,p) level. The Wiberg bond indexes and NBO charges of 2,4-Dinitroimidazole molecule were analyzed by using Natural Bond Orbital theory. The thermal decomposition pathways of 2,4-DNI were studied by ab initio molecular dynamics simulations. Based on the energy obtained by B3LYP/6-311G(d,p) method, the rate constants of C-NO2 cleavage and nitro-nitrite isomerization reaction were calculated in the temperature range of 400—4 000 K. Results showed that C-NO2 cleavage was the primary initial step in the thermal decomposition of 2,4-Dinitroimidazole. Nitro-nitrite isomerization reaction was feasible in thermodynamics but infeasible in dynamics.
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Published: 09 December 2021
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| Fund:This work was financially supported by the National Natural Science Foundation Youth Fund of China (11802254). |
| About author:: Yi Sun received her Ph.D. degree in materials science and engineering from the Nanjing University of Science and Technology in 2013. She is currently a lecturer of Southwest University of Science and Technology. Her research interests focus on the decomposition mechanism of energetic materials. |
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