吸附氢分子的振动态及熵的计算

用第一性原理方法研究了H_2在(MgO)_9及(AlN)_(12)团簇上的吸附态、振动模式及熵.分析表明,吸附体系的振动中有六个简正模式可归为氢分子的振动;由于氢分子质量很小,零点能修正对吸附能有重要影响.利用振动配分函数计算了吸附氢分子的熵,表明吸附态H_2的熵主要决定于较低的同相振动的频率,并不完全与吸附强度相关;在标准大气压下70—350 K的温度范围内,吸附H_2的熵与气态H_2的熵之间存在很好的线性关系,吸附后H_2的熵减小约10.2R.     

α稳定噪声下一类周期势系统的振动共振

将多个低频微弱信号、高频信号和加性α稳定噪声共同激励的一类周期势系统作为研究模型,以平均信噪比增益(MSNRI)为性能指标,对α稳定噪声环境下周期势系统中的振动共振现象进行了研究,分别探究了α稳定噪声的特征参数α、对称参数β、加性噪声强度放大系数D、高频信号幅值B以及频率?对振动共振输出效应的影响.研究结果表明:1)在不同分布的α稳定噪声环境下,固定频率?(或幅值B),当幅值B(或频率?)逐渐增大时,MSNRI-B(或MSNRI-?)曲线出现多个峰值,即存在多个B区间(或?区间)可诱导振动共振,并且这些区间不会随噪声分布参数α或β的变化而变化;2)当加性噪声强度放大系数D发生变化时,幅值B和频率?的共振区间没有随着D的变化而变化,表明只有高频信号能量向待测低频信号转移,噪声能量并没有向待测低频信号转移.另外当幅值B、频率?固定时,随着D的逐渐增大,依然可以实现微弱信号的检测,表明振动共振可以克服工业现场噪声强度不可调控的缺点.本文研究结果提供了一种新的微弱信号检测方法,在信号处理领域有着潜在的应用价值.     

混沌光场光子统计分布及二阶相干度的分析与测量

利用通信波段双通道单光子探测器,采用Hanbury Brown-Twiss关联测量方案,理论分析并实验测量了光反馈半导体激光器产生的混沌光场的光子统计分布及不同混沌状态光场的二阶相干度.通过对混沌光场二阶相干度g~((2))(τ)的理论分析,得出随着延迟时间和相干时间的变化,其与相干光、热光及单光子态的二阶相干度可明显区分并呈现出不同分布.同时实验上产生了频谱宽度6.7 GHz的混沌光场,测量了不同光子数分布的结果,并用高斯随机分布、泊松分布、玻色-爱因斯坦分布对光子数分布进行理论拟合,发现随着入射平均光子数的增加,光子数分布从玻色-爱因斯坦分布过渡到泊松分布,但整个过程都与高斯随机分布符合较好,且光场的二阶相干度g~((2))(0)由2降至1.通过改变偏置电流(I=1.0Ith-2.0Ith)和反馈强度(0—10%),实验上研究了混沌光场由低频起伏到相干塌陷的过程中不同状态宏观动力学特性与二阶相干度的对应关系.结果表明:混沌光场在此过程中始终呈现出明显的聚束效应,并在频谱宽度最大时达到最强;同时给出了光子计数测量中聚束效应减弱的物理原因.实验表明该系统及方法能很好地揭示不同状态混沌光场的光子统计特性.     

剪切光束成像技术对纵深目标的成像

剪切光束成像技术是一种能透过大气湍流对远距离目标实现高分辨率成像的主动成像技术.现有相关研究中所采用的目标均为二维平面目标,然而现实中的目标一般都具有三维形貌,目标纵深对回波信号产生的延迟或对成像质量产生不利影响.从剪切光束成像理论出发,在二维目标成像模型的基础上建立了三维纵深目标成像模型,并利用该模型研究了两剪切光与参考光间的频差及目标纵深对成像的影响.仿真结果表明,随着拍频的增大,重构图像质量逐渐下降.剪切光束成像技术可通过减小拍频来提高真实目标成像质量.     

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。