Ab Initio Molecular Dynamics Simulation of Energetic Materials
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摘要: 理解含能材料的物理化学性质、爆轰性能及分解机制，对于含能材料的分子设计、安全性评估及实际应用有着重要的指导意义。第一性原理分子动力学不但可以研究含能材料的物理化学性质，还可以用于研究含能材料的分解反应过程。本文综述了当前第一性原理分子动力学模拟含能材料的理论研究进展。首先讨论了含能材料的晶体结构和基本性质，如热学、力学、电学性质和结构的温度、压力效应。随后讨论了含能材料常压下单分子分解行为，侧重讨论了常压下含能材料的热解产物、热解机制及热解反应的动力学性质，其中含能材料的热解起始反应机制主要包括质子转移、C—N键断裂和N—NO2键断裂3种方式。同时，还对静水压、冲击波等加载条件对含能材料热解反应的影响进行了讨论，尤其是冲击波加载可能带来新的反应机制，如C—H键的断裂。Abstract: Understanding the physical and chemical properties, detonation properties and decomposition mechanism is very important for molecular design, safety assessment and practical utilization of energetic materials.Ab initio molecular dynamics can be used to not only study the physical and chemical properties, but also understand the decomposition mechanism of energetic materials.The theoretical studies on energetic materials using ab initio molecular dynamics have been reviewed in this paper.Firstly the current progress on crystal structure and basic properties, such as thermal, mechanical and electronic properties, the effect of pressure and temperature on crystal structure of energetic materials are summarized.Then unimolecular decomposition of energetic materials are discussed, especially the products, mechanism and dynamics properties.The main initial reactions of thermal decomposition include proton transfer, C—N bond fission and N—NO2 bond cleavage.The effects of hydrostatic pressure, shock wave and other loading conditions on thermal decomposition are also discussed.In particular, shock wave loading may lead up to new reaction mechanism, for example, C—N bond fission.
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表 1 基于从头算分子动力学模拟凝聚态含能材料热解的总结
Table 1. thermal decomposition of condensed energetic materials using ab initio molecular dynamics
Materials Status Method Condition Initial mechanism Products Ref. HMX Crystal SCC-DFTB 3 500 K N—NO2 cleavage H2O，N2，CO2，CO [121] HMX Crystal SCC-DFTB 300 K
shock waveN—NO2 cleavage (below 11 km/s)
C—N bond fission (above 11 km/s)NO2, NO, N2, N2O,
H2O, CO, CO2[135-137] BCHMX Crystal AIMD 20-3 000 K and
hydrostatic pressureProton transfer (non-compress)
proton and NO2 releasing(compress)H2O，N2 [133] RDX Crystal AIMD 3 000 K N—NO2 cleavage N2，H2O，NO2 and
carbon clusters[123] RDX Molten
crystalDFT-MD 1 500 K and
hydrostatic pressureN—N bond and
C—N bond fission- [138] NM Crystal AIMD 3 000 K Proton transfer and C—NO2 cleavage H2O [127] NM Crystal CPMD 2 200 K Proton transfer and C—N bond fission H2O, CO2, N2, CNCNC [128] NM Crystal CPMD Heating rate and
fast annealingProton transfer (high temperature)
C—N bond fission (low temperature)H2O [139] NM Liquid AIMD 3 000 K and
hydrostatic pressureProton transfer and
C—NO2 cleavageH2O, CO, CO2 [131] NM Liquid CPMD Shock wave C—NO2 cleavage (above 11-12 km/s) - [134] NM Liquid AIMD Functional graphene sheets
and 300-2 400 KDefects improve decomposition H2O, N2, CO2 [140] FOX-7 Crystal AIMD 3 000 K and
hydrostatic pressureC—NO2 cleavage N2, H2O, CO2, NH3
and carbon clusters[132] FOX-7 Crystal CPMD 2 500-4 000 K C—NO2 cleavage and proton transfer H2O, CO2, N2 [130] HNIW Crystal CPMD 300-3 000 K N—NO2 cleavage NO2, NO, N2O, N2 [115] TKX-50 Crystal SCC-DFTB 300-3 000 K Proton transfer N2 [122] DiAT Crystal AIMD 3 000 K N—N bond and C—N bond fission N2 [120] 
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