4.6 Article

Ab-initio molecular dynamics study on chemical decomposition reaction of α-HMX

期刊

CHEMICAL PHYSICS LETTERS
卷 748, 期 -, 页码 -

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ELSEVIER
DOI: 10.1016/j.cplett.2020.137394

关键词

Ab-initio molecular dynamics simulations; Thermal decomposition reaction; alpha-HMX

资金

  1. Foundation of LCP (Laboratory of Computational Physics) [6142A05180101]
  2. Youth Backbone Project of Henan Province [2019GGJS137]
  3. Joint Fund of Science and Technology Department of Guizhou Province [LH[2014]7525]
  4. Fund of China Scholarship for Overseas Studying [201909440002]

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In this work, the ab-initio molecular dynamics simulations were performed to investigate thermal decomposition reaction of alpha-HMX. It is found that the initiation of reactions main involves unlooping of C-N rings and NO2 groups detachment from C-N rings for a-HMX molecules at 1800 K. More than 20 species were observed with the main products H2O, CO2, NO, C-H, N-H, C-N groups. Using the atomic tracking method, we discussed the main reaction path of thermal decomposition process for alpha-HMX. This work has an important significant for revealing the reaction mechanism of alpha-HMX.

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