Effects of Different Guests on Pyrolysis Mechanism of Α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures DOI Open Access
Ming‐Ming Zhou, Luo Jing, Dong Xiang

et al.

Published: Jan. 16, 2023

The host-guest inclusion strategy has potential to surpass the limitations of energy density and suboptimal performances single explosives. guest molecules can not only enhance detonation performance host explosives but also their stability. Therefore, deeply analysis role influence on pyrolysis decomposition explosive is necessary. whole reaction stage CL-20/H2O, CL-20/CO2, CL-20/N2O, CL-20/NH2OH was calculated by ReaxFF-MD. incorporation CO2, N2O NH2OH significantly increase levels CL-20. However, different little initial paths Ea1 Ea2 values systems are higher than CL-20/H2O system. Clearly, N2O, inhibit intermediate CL-20/H2O. Guest get heavily involved in rate. k1 CL-20/N2O larger that at high temperatures. CL-20/CO2 system much complex, which be affected k2 smaller difference For system, k3 value CO2 slight for systems, while N2 H2O systems. These mechanisms revealed early stages CL-20, play an important subsequently.

Language: Английский

Effects of Different Guests on Pyrolysis Mechanism of Α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures DOI Open Access
Ming‐Ming Zhou, Luo Jing, Dong Xiang

et al.

Published: Jan. 16, 2023

The host-guest inclusion strategy has potential to surpass the limitations of energy density and suboptimal performances single explosives. guest molecules can not only enhance detonation performance host explosives but also their stability. Therefore, deeply analysis role influence on pyrolysis decomposition explosive is necessary. whole reaction stage CL-20/H2O, CL-20/CO2, CL-20/N2O, CL-20/NH2OH was calculated by ReaxFF-MD. incorporation CO2, N2O NH2OH significantly increase levels CL-20. However, different little initial paths Ea1 Ea2 values systems are higher than CL-20/H2O system. Clearly, N2O, inhibit intermediate CL-20/H2O. Guest get heavily involved in rate. k1 CL-20/N2O larger that at high temperatures. CL-20/CO2 system much complex, which be affected k2 smaller difference For system, k3 value CO2 slight for systems, while N2 H2O systems. These mechanisms revealed early stages CL-20, play an important subsequently.

Language: Английский

Citations

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