DFT study on the effect of relative positions of methyl-, nitro- and N→oxide groups on the molecular structure,thermal/kinetic stability,crystal density,heat of decomposition and performance characteristics of triazolones

Methyl-, nitro- and N→oxide substituted triazolones are of interest in the contest of high-energy density compounds and have been found to have true local energy minima at the B3LYP/aug-cc-pVDZ level. The optimised structures, harmonic frequencies and thermodynamic values for all the model molecules have been obtained in their ground state. The velocity of detonation (D) and detonation pressure (P) have been evaluated by the Kamlet–Jacob equations using the crystal density and the heat of explosion. The estimated performance properties are higher (D = 9.92–10.27 km/s, P = 48.10–52.52 GPa) compared with 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (D = 9.20 km/s, P = 42.0 Gpa). The higher densities are possibly due to the intramolecular hydrogen bonds and the layered structures in the crystal lattice. We speculate that the calculated heat of explosion and the density are for the gas phase compounds and in the reality they should be for the solid phase which would diminish the magnitude of the calculated values. The –N→O and –NO₂ group leads to the desirable consequences of higher heat of explosion and diminished sensitivities. The substituting of N–H hydrogen atom(s) of triazolones for a –CH₃ group decreases melting point, heat of formation and density; however, the methyl group increases the thermal stability.     

Strength and equation of state of molybdenum triboride under 80 GPa pressure,using radial X-ray diffraction

The strength and equation of state of molybdenum triboride have been determined under nonhydrostatic compression up to 80?GPa, using an angle-dispersive radial X-ray diffraction technique in a diamond anvil cell (DAC). The RXD data yield a bulk modulus and its pressure derivative as K_0?=?342(6)?GPa with K₀′?=?2.11(17) at ψ?=?54.7°. Analysis of diffraction data using the strain theory indicates that the ratio of differential stress to shear modulus (t/G) ranges from 0.002 to 0.050 at pressures of 4–80?GPa. Together with theoretical results on the high pressure shear modulus, our results here show that molybdenum triboride sample under uniaxial compression can support a differential stress of ～10?GPa when it started to yield with plastic deformation at ～30?GPa. In addition, we draw a conclusion that MoB₃ is not a superhard material but a hard material.     

Time and direction of arrival detection and filtering for imaging in strongly scattering random media

We study detection and imaging of small reflectors in heavy clutter, using an array of transducers that emits and receives sound waves. Heavy clutter means that multiple scattering of the waves in the heterogeneous host medium is strong and overwhelms the arrivals from the small reflectors. Building on the adaptive time-frequency filter of [Borcea et al, SIIMS 2011;4(3)], we propose a robust method for detecting the direction of arrival of the direct echoes from the small reflectors, and suppressing the unwanted clutter backscatter. This improves the resolution of imaging. We illustrate the performance of the method with realistic numerical simulations in a non-destructive testing setup.     

Quantum Kinetic Theory of a Massless Scalar Model in the Presence of a Schwarzschild Black Hole

We employ quantum kinetic theory to investigate local quantum physics in the background of spherically symmetric and neutral black holes formed through the gravitational collapse. For this purpose in mind, we derive and study the covariant Wigner distribution function near to and far away from the black‐hole horizon. We find that the local density of the particle number is negative in the near‐horizon region, while the entropy density is imaginary. These pose a question whether kinetic theory is applicable in the near‐horizon region. We elaborate on that and propose a possible interpretation of how this result might nevertheless be self‐consistently understood.     

Theoretical studies on structure and performance of [1,2,5]‐oxadiazolo‐[3,4‐d]‐pyridazine‐based derivatives

Based on energetic compound [1,2,5]‐oxadiazolo‐[3,4‐d]‐pyridazine, a series of functionalized derivatives were designed and first reported. Afterwards, the relationship between their structure and performance was systematically explored by density functional theory at B3LYP/6‐311 g (d, p) level. Results show that the bond dissociation energies of the weakest bond (N–O bond) vary from 157.530 to 189.411 kJ · mol^?1. The bond dissociation energies of these compounds are superior to that of HMX (N–NO_2, 154.905 kJ · mol^?1). In addition, H1, H2, H4, I2, I3, C1, C2, and D1 possess high density (1.818–1.997 g · cm^?3) and good detonation performance (detonation velocities, 8.29–9.46 km · s^?1; detonation pressures, 30.87–42.12 GPa), which may be potential explosives compared with RDX (8.81 km · s^?1, 34.47 GPa ) and HMX (9.19 km · s^?1, 38.45 GPa). Finally, allowing for the explosive performance and molecular stability, three compounds may be suggested as good potential candidates for high‐energy density materials. Copyright © 2016 John Wiley & Sons, Ltd.     

利用显微拉曼光谱技术鉴别印文形成时间的应用研究

采用激光显微拉曼光谱技术,选择10种不同品牌和型号的印泥(油)盖印印文的历时性样本,利用印文拉曼光谱中的1089 cm~(-1)和1235 cm~(-1)处特征峰的相对面积值(I)分析纸张、温度、热老化因素对印文形成时间的影响,探讨盖印时间与峰面积相对值(I)的关系。结果表明,I值随时间呈现规律性变化,尤其在近期内盖印印文的变化规律明显,适用于印文形成时间的鉴别,是一种准确、无损的检验方法。     

基于红外光谱的苹果叶病害的快速诊断

基于傅里叶变换红外光谱技术,利用光谱检索的方法对苹果叶病害进行病害类型的鉴别研究。测试了正常苹果叶片和4种病害叶片共75份样本的红外光谱,光谱显示,各类样品的红外光谱非常相似,主要由纤维素、木质素、蛋白质和脂类的吸收带组成。利用omnic8.5软件依次建立了由每类样品的平均红外光谱、一阶导数光谱和二阶导数光谱组成的光谱库Lib1、Lib2、Lib3。各样品红外光谱分别与光谱库Lib1进行专家检索和绝对微分差算法检索,专家检索的正确率为80%,绝对微分差检索的正确率为82.7%。各样品红外光谱的一阶导数光谱和二阶导数光谱分别与光谱库Lib2、Lib3在全谱范围进行绝对微分差检索,基于一阶导数光谱的检索正确率为93.3%,二阶导数光谱的检索正确率为82.7%。结果表明:基于一阶导数红外光谱的绝对微分差算法的检索更适合于苹果叶病害的鉴别。基于红外光谱技术的光谱检索的方法能较好地鉴别苹果叶病害,有望成为简便、快捷、低成本的植物病害的鉴别方法。     

用于校准能见度仪的标准散射体定标系统中光学系统的设计

为了实现校准能见度仪中标准散射体的快速准确定标,建立了用于校准能见度仪的标准散射体的定标系统.研究了定标系统中全景成像折反光学系统的设计方法.根据抛物面反射镜的光学特性推导出抛物面面型的计算方法.根据定标系统对光学系统的要求,完成全景成像色度计光学系统的设计.对全景成像折反光学系统进行建模仿真并设计实验验证光学系统的设计与仿真结果的正确性.实验结果表明:全景成像折反光学系统的空间检测俯仰角范围为0°~90°,方位角范围为0°~360°,且最小角分辨率为1°,与仿真结果基本一致,满足用于校准能见度仪的标准散射体定标系统中光学系统的设计要求.     

关于二级相变中热力学物理量突变的分析与自旋链模拟

理论上对二级相变中热容、体膨胀系数、等温压缩系数三个热力学物理量的变化进行了分析,进而使用自旋链模型的基态能量和von Neumann熵随模型参数变化的突变行为对二级相变中这三个物理量的变化所引起的系统序变进行模拟,得到二级相变中热容、体膨胀系数、等温压缩系数的变化是由于系统内部微观上发生关联序变的结果。     

电源电路抗γ总剂量辐射性能建模与裕量与不确定性量化评估

针对电源电路抗总剂量辐射性能评估问题,建立了元器件和电路的性能模型,并搭建测试电路对模型进行了测试。开展了辐照敏感关键元器件的总剂量辐照试验,获取了元器件关键参数随累积总剂量变化的实验数据,将参数变化规律注入模型,开展了电源电路抗辐射性能仿真,获得了电路关键特征参数输出电压随累积总剂量的变化规律。采用裕量与不确定性量化(QMU)方法对电源电路的抗辐射性能进行评估,并与电路实际辐照实验结果进行对比,结果表明,QMU评估结果与实际实验结果保持了较好的一致性。