Molecular dynamics simulation on thermal decomposition mechanism of CL-20with different polymorphs

Zhang Li; Chen Lang; Wang Chen; Wu Jun-ying

doi:10.11883/1001-1455(2014)02-0188-07

Volume 34 Issue 2

May 2014

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Zhang Li, Chen Lang, Wang Chen, Wu Jun-ying. Molecular dynamics simulation on thermal decomposition mechanism of CL-20with different polymorphs[J]. Explosion And Shock Waves, 2014, 34(2): 188-194. doi: 10.11883/1001-1455(2014)02-0188-07

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Zhang Li, Chen Lang, Wang Chen, Wu Jun-ying. Molecular dynamics simulation on thermal decomposition mechanism of CL-20with different polymorphs[J]. Explosion And Shock Waves, 2014, 34(2): 188-194. doi: 10.11883/1001-1455(2014)02-0188-07

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Molecular dynamics simulation on thermal decomposition mechanism of CL-20with different polymorphs

doi: 10.11883/1001-1455(2014)02-0188-07

State Key Laboratory Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

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Corresponding author: Chen Lang, chenlang@bit.edu.cn
Received Date: 2012-09-27
Rev Recd Date: 2012-10-15
Publish Date: 2014-03-25

Abstract

Abstract

The initial thermal decomposition pathways of the supercell structures of ε, β and γ modifications at different temperatures were studied by molecular dynamics simulations, using the ReaxFF force field, the NPT and NVT ensembles and the Berendsen methods.The results show that the initial pathway of different CL-20polymorphs is only the N-NO₂dissociation to forming·NO₂radical fragments, and the main thermal decomposition products are N₂, H₂O, CO, CO₂, NO₂, NO₃, HNO₂, HNO₃, N₂O₅, N₂O₂and NO.The reaction rate constants of main products with the same modification increase with the increasing of temperature.
- mechanics of explosion,
- reaction pathway,
- thermal decomposition,
- CL-20,
- polymorphs,
- reaction rate constants

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References

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