Progress of Atomistic Simulations for Plastic Bonded Explosives
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摘要: 回顾了近年来在高聚物黏结炸药(PBX)原子和分子尺度数值模拟方面取得的进展，主要研究领域包括以下6个方面：炸药分子力场、热力学参数计算、耗散/输运性能、相图/相变动力学、动力学响应行为和热点形成机制。针对当前研究现状，介绍了各领域的代表性工作和主要研究成果。目前对PBX炸药的结构和静力学性能已有较充分的认识，但对炸药的动力学响应行为和细观起爆机制尚缺少系统的科学认识，存在一系列挑战性问题，如结构缺陷在爆轰反应后期的形态和表征，以及初始缺陷对爆轰波波形畸变的影响机制。需要将理论计算与实验相结合，以解决爆轰物理领域中的难点问题。Abstract: The recent atomistic simulations of plastic bonded explosive is reviewed in six aspects: the force-field, thermodynamic property, dissipation/transport property, phase transition, constitutive relation and ignition mechanism. In past decades, the structure and mechanical property of PBX are carefully investigated. However, the microscopic defect evolution and hot spot formation mechanisms are unclear. There are a set of challenging problems in detonation physics, such as the defect configuration at the chemical reaction zone, and the detonation wave deformation induced by defect. To investigate them, both atomistic simulation and experiment are required.
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Key words:
- plastic bonded explosive /
- molecular dynamics /
- thermodynamic properties
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图 1 TATB/氟聚物界面原子势曲线
Figure 1. The potential curves for the TATB/fluoropolymer interface
图 3 (a) RDX多晶，(b) 石蜡包覆RDX，(c) F2311包覆RDX
Figure 3. (a) RDX polycrystal, (b) paraffin coated RDX, (c) F2311 coated RDX
图 4 对TATB热导起关键作用的部分分子振动模式：(a) TATB分子结构，(b) 振动模式1，(c) 振动模式2
Figure 4. Some key vibrational modes for thermal conduction in TATB: (a) TATB molecular structure, (b) the first vibrational mode, (c) the second vibrational mode
图 5 TATB/添加剂界面热导率的计算结果
Figure 5. The interfacial thermal conductivity vs. temperature for TATB/additive interfaces
图 6 通过德拜声子理论计算得到的HMX的三相相图（
${\beta '}$ 表示${\beta }$ 相通过声子软化形成的新相）Figure 6. The phase diagram of HMX, obtained by Debye theory (The
${\beta '}$ phase is the phonon soften state of${\beta }$ phase.)
图 7 HMX三相的雨贡纽线和瑞利线
Figure 7. The Hugoniot curves and Rayleigh curve for the three phases of HMX
图 8 孔洞塌缩后的场分布：(a) 温度场，(b) 密度场
Figure 8. The temperature field (a) and density field (b) after pore collapsing
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