Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (06): 1145-1153.

• THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY •

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

ZHANG Li, CHEN Lang, WANG Chen, WU Jun-Ying

1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, P. R. China
• Received:2013-01-31 Revised:2013-03-22 Published:2013-05-17

Abstract:

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.

MSC2000:

• O642