Decomposition of TATB at High Temperature Using <i>Ab Initio</i> Molecular Dynamics

YU Yi; ZHANG Lei; JIANG Shengli; CHEN Jun

doi:10.11858/gywlxb.20170621

Volume 32 Issue 1

Dec 2017

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Chinese Journal of High Pressure Physics > 2018 > 32(1): 010106.

YU Yi, ZHANG Lei, JIANG Shengli, CHEN Jun. Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010106. doi: 10.11858/gywlxb.20170621

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YU Yi, ZHANG Lei, JIANG Shengli, CHEN Jun. Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010106. doi: 10.11858/gywlxb.20170621

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Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics

doi: 10.11858/gywlxb.20170621

YU Yi^1
,,
ZHANG Lei^{1, 2},
JIANG Shengli¹,
CHEN Jun^{1, 2,*
,
,}

1.
CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China
2.
Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received Date: 21 Jul 2017
Rev Recd Date: 28 Aug 2017

Abstract

Abstract

As a well-known insensitive explosive, TATB has been a hot issue in the field of energetic materials due to its sensitivity and reaction characteristics.In this work, using the ab initio molecular dynamics method, we simulate the decomposition process of TATB at different temperatures and under different pressures, and with or without a binder, and analyze the effect of these factors on TATB's decomposition mechanism and reaction rate.The results show that the reaction mechanism keeps unchanged at different temperatures, while the reaction rate is greatly influenced by temperature.Pressure has different influences at earlier and latter reaction stage.We found that, for a system containing fluoropolymer binders, the fluorine polymers participate in the TATB decomposition and change the components of the final products.
- Keywords:TATB,
- thermal decomposition,
- ab initio molecular dynamics,
- binder

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References(21)

References

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Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics

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