Citation: ZHANG Li, CHEN Lang, WANG Chen, WU Jun-Ying. Molecular Dynamics Study of the Effect of H₂O on the Thermal Decomposition of α Phase CL-20[J]. Acta Physico-Chimica Sinica, ;2013, 29(06): 1145-1153. doi: 10.3866/PKU.WHXB201303221 shu

Molecular Dynamics Study of the Effect of H₂O on the Thermal Decomposition of α Phase CL-20

1.
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, P. R. China

Received Date: 31 January 2013
Available Online: 22 March 2013

The response of the mechanisms of the α polymorph of CL-20 (α-CL-20) to high temperature is important for understanding the phenomenon of shock initiation, shock ignition, and detonation. The thermal decomposition of α-CL-20 hydrate and pure α-CL-20 were studied by ReaxFF reactive molecular dynamics simulations to obtain the time evolution of water molecules and the effect of H₂O on the mechanisms of CL-20 at high temperatures. It was determined that the initial decomposition mechanisms of CL-20 are not dependent on the presence of water, but the secondary reaction pathways are. At low temperatures (T<1500 K), there is no relationship between the H₂O, hydrate CL-20, and pure CL-20 systems, as the mechanism is only the dissociation of the N―NO₂ bond to form the NO₂ radical. At high temperatures (1500 K≤T≤2500 K), water molecules act as a reactant or form catalytic systems with NO₂ radical to form OH radical, leading to the formation of O₂, H₂O₂, and other products. Water molecules accelerate the secondary stage reaction of hydrate systems, leading to increased secondary reaction rates and number of NO₂ radicals in the CL-20 hydrate compared with the pure CL-20 system. At very high temperatures (T>2500 K), the dissociation of water molecules competes with the initial thermal decomposition pathway of CL-20, leading to a larger rate constant for the pure CL-20 than for the hydrate CL-20.
- CL-20,
- Water molecule,
- Thermal decomposition,
- Reaction pathway,
- Catalytic system,
- ReaxFF,
- Molecular dynamics
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沈阳化工大学材料科学与工程学院沈阳 110142

Molecular Dynamics Study of the Effect of H2O on the Thermal Decomposition of α Phase CL-20

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通讯作者: 陈斌, bchen63@163.com

Molecular Dynamics Study of the Effect of H₂O on the Thermal Decomposition of α Phase CL-20