Study on the relations of sensitivity with energy properties for HMX and HMX-based PBXs by molecular dynamics simulation

Molecular dynamics simulation was applied to study the structure and energy properties of β-HMX (β-cyclotetramethylene tetranitramine) crystal and its composite PBXs (polymer-bonded explosives) with F₂₃₁₁ as a polymer binder under different temperatures and F₂₃₁₁ concentrations. The interface interaction energy of HMX and F₂₃₁₁, the interaction energy E_N–N between N atoms in N–NO₂ trigger bond in HMX molecules, and the cohesive energy density (CED) are presented and analyzed. A meaningful finding is that there exists correlation between E_N–N and the sensitivity of β-HMX and its composites, i.e. the less the E_N–N is, the larger the sensitivity is. Additionally, molecular interactions are inherently disclosed by using pair correlation function (PCF) to analyze the interfacial structure between (1 0 0)HMX crystal surface and F₂₃₁₁ molecular chain.     

面层混凝土对跑道内爆毁伤影响的仿真研究

 采用考虑混凝土拉伸破坏的TCK失效模型,运用AUTODYN软件对跑道内爆毁伤进行了数值模拟。研究了炸点置于面层混凝土底部时,不同装药量和不同面层混凝土厚度对爆破漏斗坑参数的影响规律。结果表明：数值模拟结果较好地反映了混凝土因拉伸损伤引起的破裂和抛掷漏斗现象。基于数值模拟得到的漏斗坑参数值,建立了漏斗坑半径、空腔半径与面层厚度的无量纲表达式,计算得到的漏斗坑参数值得到了实验验证。     

铝热剂反应性冲击热点分析

 采用激光粒度扫描仪测量了二元混合物铝热剂（Al+Fe₂O₃）原料的粒径分布,在电子显微镜下观察了铝颗粒、氧化铁颗粒的颗粒形状及两者按照化学配比混合后的颗粒接触状态。综合粒径分布和反应体系的化学配比关系,得到两种反应物的特征粒径和混合物的颗粒布局。根据特征粒径和颗粒布局,建立了该反应体系的等效细观模型,该细观模型能够保证得到与实际颗粒体系相一致的具有统计意义的孔穴结构。采用无网格粒子方法,数值模拟了铝热剂体系在不同冲击速度作用下,基本氧化铁颗粒排列形成的热点特征。研究表明,氧化铁三颗粒紧密排列的模式为形成单独热点的最基本排列,在平面冲击作用下,二元不同粒径的含能材料混合物形成热点的尺寸由初始孔穴尺寸确定,而热点温度受冲击速度影响较大。采用轻气炮对不同密度和配比的铝热剂进行了冲击点火实验,并将测量和数值计算结果进行了对比分析,结果表明,两者的定性结论吻合较好。     

甲烷-煤尘爆炸物火焰传播特性

 在10 m³的爆炸罐中对体积分数为8%的甲烷和75 g/m³煤尘的混合物进行了系统的燃烧爆炸实验。分别利用光测方法和压力方法得到了爆炸物的层流燃烧速度、火焰传播速度、火焰厚度、马克斯坦长度以及爆炸特征值的变化规律。结果表明,在常温常压下,当点火能为40 J时：利用光测法得到的8%甲烷与75 g/m³煤尘混合物的燃烧速度为0.437 m/s,而根据压力-时间关系得到的混合物燃烧速度为0.459 m/s,两者符合较好;用火焰厚度与马克斯坦长度判定的火焰发展趋势相同,即向外传播的火焰趋于稳定;爆炸物的爆炸特征值最大值出现在0.5 m处,壁面的爆炸特征值偏小。     

甲烷-空气最小点火能量预测理论模型

 最小点火能是可燃气体危险性辨识的重要参数之一。为从理论上得到混合气体的最小点火能,建立了可燃气体火花点火的物理模型,给出了通过数值模拟得到的可燃气体最小点火能量的预测方法,采用该方法得到了甲烷-空气混合气火花点火的临界温度及最小点火能量。结果表明：甲烷-空气混合气的最小点火能量与浓度呈U型关系,浓度为8.5%的预混气的最小点火能量计算值为0.39 mJ,与实验值0.4 mJ吻合较好。     

Effects of partial hydrogenation and vacancy defects on the electronic properties of metallic carbon nanotubes

Using first-principles calculations based on spin-polarized density functional theory, we investigate the electronic properties of metallic carbon nanotubes (MCNTs) with partial hydrogenation or vacancy defects. The calculated results show that the energy band structures of MCNTs strongly depend on the adsorption site or the vacancy-defect site. Interestingly, our results show the nonmagnetic semiconducting behavior of MCNTs in the case of balanced H adsorption or vacancy defects. However, the MCNTs exhibit magnetic metallic behavior in the case of imbalanced H adsorption or vacancy defects, and the energy band structure of MCNTs shows the appearance of a spin-polarized flat band near the Fermi level. This effect presents a possibility for spintronic device and semiconducting molecular wire applications.     

Use of carbon-containing materials for efficient high-order harmonic generation of laser radiation

A systematic study of the high-order harmonic generation (HHG) of laser radiation in various carbon-containing plasma plumes (CCPPs) is presented. The materials studied are: graphite, boron carbide, C₆₀, polytetrafluoroethylene, polyethylene, carbon nanotubes, and soot. These studies show that CCPPs present the best plasma media for efficient lower order (from 9th to 19th) harmonic generation, while the harmonic cutoff restricted to the 29th order. The advantages of CCPPs for the harmonic generation are confirmed by comparison of the HHG conversion efficiency with that in Ag and In plasma plumes, where the highest conversion efficiency was reported. Use of two-color pump scheme allows further enhancement of harmonic yield from the CCPPs.     

Robust high order discontinuous Galerkin schemes for two-dimensional gaseous detonations

One of the main challenges in computational simulations of gas detonation propagation is that negative density or negative pressure may emerge during the time evolution, which will cause blow-ups. Therefore, schemes with provable positivity-preserving of density and pressure are desired. First order and second order positivity-preserving schemes were well studied, e.g., [6], [10]. For high order discontinuous Galerkin (DG) method, even though the characteristicwise TVB limiter in [1], [2] can kill oscillations, it is not sufficient to maintain the positivity. A simple solution for arbitrarily high order positivity-preserving schemes solving Euler equations was proposed recently in [22]. In this paper, we first discuss an extension of the technique in [22], [23], [24] to design arbitrarily high order positivity-preserving DG schemes for reactive Euler equations. We then present a simpler and more robust implementation of the positivity-preserving limiter than the one in [22]. Numerical tests, including very demanding examples in gaseous detonations, indicate that the third order DG scheme with the new positivity-preserving limiter produces satisfying results even without the TVB limiter.     

侵彻过载测试信号的数据处理方法

研究了实测侵彻过载数据分析处理方法,提出了对试验弹及测试装置进行模态分析和实测数据频谱分析相结合的方法,选择低通滤波截止频率对测试数据进行滤波,获得相应的刚体过载。用该方法对实测数据进行分析处理得到的刚体过载与柱形空腔膨胀理论（CCET）计算结果吻合较好;对滤波后的刚体过载进行积分得到的弹体侵彻速度和位移与实测结果吻合较好。     

EFP模拟弹丸侵彻陶瓷复合靶的数值模拟研究

运用LS_DYNA程序中描述陶瓷本构关系的JHC模型和二维轴对称拉格朗日算法,对EFP模拟弹丸侵彻不同厚度99氧化铝陶瓷块/金属复合靶试验进行了数值模拟,获得了侵彻过程中陶瓷的损伤演化和分布以及在A3钢背板中的侵彻深度,与实验结果进行了比对,总的侵彻深度基本相符。数值模拟和试验所得残余侵彻深度与陶瓷厚度之间基本上都呈一种良好的线性关系,因此所得质量防护系数和差分防护系数都随着陶瓷厚度的增加而增加。通过分析侵彻过程中的陶瓷损伤与演化发现:陶瓷块尺寸过小时会由于稀疏波作用使陶瓷抗弹性能下降。