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Effects of Different Guests on Pyrolysis Mechanism of Α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures
Zhou, M.; Luo, J.; Xiang, D. Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures. Int. J. Mol. Sci.2023, 24, 1840.
Zhou, M.; Luo, J.; Xiang, D. Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures. Int. J. Mol. Sci. 2023, 24, 1840.
Zhou, M.; Luo, J.; Xiang, D. Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures. Int. J. Mol. Sci.2023, 24, 1840.
Zhou, M.; Luo, J.; Xiang, D. Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures. Int. J. Mol. Sci. 2023, 24, 1840.
Abstract
The host-guest inclusion strategy has potential to surpass the limitations of energy density and suboptimal performances of single explosives. The guest molecules can not only enhance the detonation performance of host explosives but can also enhance their stability. Therefore, the deeply analysis the role of guest influence on the pyrolysis decomposition of the host-guest explosive is necessary. The whole decomposition reaction stage of CL-20/H2O, CL-20/CO2, CL-20/N2O, CL-20/NH2OH was calculated by ReaxFF-MD. The incorporation of CO2, N2O and NH2OH significantly increase the energy levels of CL-20. However, different guest has little influence on the initial decomposition paths of CL-20. The Ea1 and Ea2 values of CL-20/CO2, CL-20/N2O, CL-20/NH2OH systems are higher than the CL-20/H2O system. Clearly, incorporation of CO2, N2O, NH2OH can inhibit the initial decomposition and intermediate decomposition stage of CL-20/H2O. Guest molecules get heavily involved in the reaction and influence on the reaction rate. k1 of CL-20/N2O and CL-20/NH2OH systems are significantly larger than that of CL-20/H2O at high temperatures. k1 of CL-20/CO2 system is much complex, which can be affected deeply by temperatures. k2 of CL-20/CO2, CL-20/N2O system is significantly smaller than that of CL-20/H2O at high temperatures. k2 of CL-20/NH2OH system is little difference at high temperatures. For the CL-20/CO2 system, the k3 value of CO2 is slight higher than that for CL-20/H2O, CL-20/N2O, CL-20/NH2OH systems, while the k3 values of N2 and H2O are slight smaller than that for CL-20/H2O, CL-20/N2O, CL-20/NH2OH systems. For the CL-20/N2O system, the k3 value of CO2 is slight smaller than that for CL-20/H2O, CL-20/CO2, CL-20/NH2OH systems. For the CL-20/NH2OH system, the k3 value of H2O is slight larger than that for CL-20/H2O, CL-20/CO2, CL-20/N2O systems. These mechanisms revealed that CO2, N2O and NH2OH molecules inhibit the early stages of the initial decomposition of CL-20, and play an important role for the decomposition subsequently.
Chemistry and Materials Science, Physical Chemistry
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