带电粒子对FOX-7裂解通道影响的密度泛函研究

为研究带电粒子(H_3O~+,OH~-,NO_2~+ and NO~+)对1,1-二氨基-2,2-二硝基乙烯(FOX-7)裂解通道的影响,采用密度泛函理论的B3LYP、B3PW91和PBE0泛函理论在6-31++G(d,p)基组下优化出了H_3O~+,OH~-,NO_2~+ 和 NO~+分别与FOX-7的复合体,从成键方式和静电势变化的角度分析了复合方式。在相同水平下,计算了各复合体不同裂解通道的活化能,并基于键长、键级、成键方式等电子结构参数的变化分析了活化能变化的本质。结果表明,在B3LYP/6-31++G(d,p)水平上,OH~-使两种构型C—NH_2键的离解能分别下降了260.7 k J·mol-1和74.3 k J·mol-1,H_3O~+,NO_2~+ 和 NO~+使C—NO_2键的离解能下降44~260 k J·mol-1,带电粒子使大部分复合体C—C键的离解能提高,但对硝基异构的活化能影响甚微,由过渡态分析可知,这源于硝基异构的过渡态具有的极其相似的几何构型。四种带电粒子都扰乱了单分子FOX-7相对稳定的结构,降低了FOX-7后续裂解的能垒,影响了FOX-7裂解中后期自加速反应的进程。     

多硝基双吡啶的合成、表征和理论研究（英文）

以2-氨基-6-氯-3,5-二硝基吡啶为原料,经C—N偶联反应和叠氮化取代反应,设计/合成了一种新化合物N-(6-叠氮基-3,5-二硝基吡啶-2-基)-2,6-二氨基-3,5-二硝基吡啶,总产率为69%。用1H NMR、13C NMR、质谱和元素分析鉴定了其结构,在DFT-B3LYP/6-31G**水平下预估该化合物的的爆速为7.89km·s-1,爆压为28.37GPa。表明,该化合物比2,4,6-三硝基甲苯(TNT)有更好的爆轰性能。     

外电场中1,4-二硝基咪唑-N-氧化物感度的理论研究

为探明外电场中炸药感度的变化规律,借助B3LYP/6-311++G(2d,p)和M06-2X/6-311++G(2d,p)理论方法,研究了外电场方向和强度的变化对1,4-二硝基咪唑-N-氧化物(1,4-DNIO)炸药潜在引发键的键长、硝基电荷、键离解能及撞击感度、静电火花感度和冲击起爆压力的影响。结果表明,在无电场和外电场作用下,N─NO2是最可能的引发键,其次是N→O,最后是C─NO2键。沿N→O、C─NO2键轴正方向和N─NO2负方向的外电场使N→O和C─NO2键离解能减小、N─NO2键离解能增大、H50增大、撞击感度降低;与上述反方向的外电场对引发键强度和撞击感度的影响正好相反。引发键键长、AIM电子密度、硝基电荷、键离解能和H50的变化量分别与外电场强度之间呈良好的线性关系,大多数情况下,相关系数R2>0.9500。外电场对电火花感度和冲击起爆压力的影响不大,外电场由-0.010 a.u.变化到0.010 a.u.,变化值分别小于0.5 J和0.15 MPa。     

多硝基吡啶及其氮氧化物性能的理论预测

在B3LYP/6-311++G**水平上优化了多硝基吡啶及其氮氧化物的几何构型.通过等键反应的设计,在同样的理论水平上计算了它们的气相生成焓.采用Karfunkel-Gdanitz方法预测了它们的晶体结构,并用Stine方法计算了爆速.通过相似物的比较,预测3,5-二氨基-2,4,6-三硝基吡啶和其氮氧化物为低感或钝感炸药.3,5-二氨基-2,4,6-三硝基吡啶和其氮氧化物的爆速分别为8.2km/s和8.6km/s,能量比TATB分别约高15%和25%.本文得到的最大爆速约为9.5km/s.     

高能炸药CL-20分子结构的理论模拟方法探究

采用量子化学方法,在HF/6-31G, DFT-B3LYP/6-31G和MP2/6-31G基组水平下全优化ε-CL-20分子的结构,对ε-CL-20的结构(包括键长、键角、二面角)分析得出B3LYP/6-31G水平下的理论值更接近实验值。采用B3LYP方法,不同基组3-21G,6-31G, 6-31++G, 6-311++G,6-31++G**水平下全优化ε-CL-20分子,基组选取基本不影响计算结果,表明B3LYP/6-31G基组水平下的计算结果能够满足ε-CL-20的结构优化要求。采用HF、B3LYP、MP2方法不同基组计算ε-CL-20原子的净电荷分布,结果表明充分考虑电子相关性的B3LYP方法计算结果最合理。     

FOX-7热分解起始机理及NO2对其催化效应的理论研究

在B3LYP/6-31G(d,p)、MP4(SDTQ)/6-31G(d,p)、G3MP2B3等多种水平下计算了FOX-7的两种有分歧的起始热分解方式反应物、中间体和过渡态的能量,并以高水平的G3MP2B3方法得到的能量为准,计算了硝基断裂反应和异构化反应在温度范围2503300K下的速率常数。结果表明,在高温下FOX-7的主要起始热分解方式是C—NO2键断裂,与从头算分子动力学模拟结果相一致。探讨了FOX-7分解生成的NO2对FOX-7分解的影响,计算结果表明,有NO2存在时,分解能垒会降低,FOX-7的分解会加速。     

四硝基吡咯及其衍生物结构与性能的理论研究

为了寻找新型高能量密度材料,设计了四硝基吡咯及其甲基、氨基、硝基衍生物。在DFT-B3LYP/6~(-3)1G*水平下对模型化合物进行了几何结构全优化。在DFT-B3LYP/6~(-3)11++G**水平计算了模型化合物的生成焓、爆轰性能。自然键轨道(NBO)分析了模型化合物引发键的强度进而考察了其热安全性。计算结果表明:1-甲基四硝基吡咯密度为1.88 g·cm~(~(-3)),爆速和爆压分别为8.66 km·s~(-1)和34.10 GPa,其爆轰性能具有与1,3,5-三硝基~(-1),3,5-三氮杂环己烷(RDX)相当的爆轰性能;四硝基吡咯、1-氨基四硝基吡咯密度分别为1.93 g·cm~(-3)和2.04 g·cm~(-3),爆速均为9.01 km·s~(-1),爆压分别为37.54 GPa和38.73 GPa,具有与1,3,5,7-四硝基~(-1),3,5,7-四氮杂环辛烷(HMX)相当的爆轰性能;由于五硝基吡咯中含有五个硝基,其热安全性最差,N(5)—NO2键离解能仅为60.8 k J·mol~(-1)。计算值与之前的实验值具有较好的一致性,表明计算值可靠。     

UDMH分子结构的计算研究

为了从分子水平上了解1,1-二甲基肼(UDMH)的结构,分别采用RHF、DFT/B3LYP和MP2等量子化学方法对1,1-二甲基肼进行了几何结构全优化,获得了各种基组水平上的平衡几何构型。与实验测定的几何参数进行对比表明,理论计算的几何结构参数中,除C—N—N—H二面角和C—H键长明显低于实验值外,其他参数都与实验值非常吻合。计算结果表明,UDMH分子为交叉式结构,N—N键长约0.143nm,C—N键长约0.147nm,沿C—N—N—H的二面角约为86°。在6-31G基组水平上即可达到足够的计算精度。     

[Mg(H_2O)_6](NTO)_2·2H_2O的热分解机理及量子化学研究(英文)

用碱式碳酸镁与3 硝基 1,2,4 三唑 5 酮(NTO)在水中合成了[Mg(H2O)6](NTO)2·2H2O。用DSC,TG/DTG和IR研究了它的热分解机理。以晶体实验构型为初始值对配合物用6 31G基组在B3LYP水平下进行量子化学计算。结果表明Mg原子与配位水分子之间的配位键具有共价键性质。NTO环上的成环氮原子都带负电荷,而硝基上(—NO2)的氮原子带有正电荷,说明标题配合物在加热至一定温度时,—NO2将首先离去,这与热分解实验结果一致。     

多硝基双吡啶的合成、表征和理论研究（英）

以2-氨基-6-氯-3,5-二硝基吡啶为原料,经C-N偶联反应和叠氮化取代反应,设计/合成了一种新化合物N-(6-叠氮基-3,5-二硝基吡啶-2-基)-2,6-二氨基-3,5-二硝基吡啶,总产率为69％.用1H NMR、13C NMR、质谱和元素分析鉴定了其结构,在DFT-B3 LYP/6-31 G**水平下预估该化合物的的爆速为7.89 km·s-1,爆压为28.37 GPa.表明,该化合物比2,4,6-三硝基甲苯(TNT)有更好的爆轰性能.     

Stability of the Third Generation Intensifier under Illumination

The stability under illumination of transmission-mode GaAs photocathode sealed in the third generation intensifier is investigated by use of spectral response testing instruments. The variations of spectral response with the illumination times under weak and intense illumination are compared. The variations of photoemission performance parameters are also characterized. The results show that during initial several weak illuminations photocathode behaves no evident decay and a maximum sensitivity is achieved, while under intense illumination the sensitivity of photocathode begin to decrease largely at the first illumination. The calculated performance parameters show that the variation of surface escape probability with illumination times is a direct cause of instability of photocathode. It is also found that under intense illumination peak wavelength is moved towards short-wave and peak response is decreased, which shows that the ability of long-wave response of photocathode is decreased.     

Passive Acoustic Radar for Detecting Supersonic Cruise Missile

A Passive Acoustic Radar is presented as a necessary complement to electromagnetic wave radar, which will be expected to be an effective means for detecting cruise missiles. Acoustic characteristics of supersonic flying projectiles with diverse shapes are expounded via experiment. It is pointed out that simulation experiment could be implemented using bullet or shell instead of cruise missile. Based on theoretical analysis and experiment, the ““acoustic fingerprint““ character of cruise missile is illustrated to identify it in a strong noise environment. After establishing a locating mathematical model, the technique of acoustic embattling is utilized to resolve a problem of confirming the time of early-warning, considering the fact that velocity of sound is much slower than that of light. Thereby, a whole system of passive acoustic radar for detecting supersonic cruise missile is formed.     

Design and Analysis of Test Schemes of Static Postponing Time on Shrapnels Used to Riot Control

The test scheme of static postponing time given in our actual national military test standard on shrapnels used to control riot is a nine-point test scheme on the combined action of three kinds of temperatures and three kinds of pressures,the consumed ammunitions are more excessive. Statistic analysis and tentative checkout about a lot of test data are done,feasibility gists are put forward for optimizing of the test design scheme. The optimizing design and data analysis of test scheme of the item are done by managing uniformity design theory, two scientific and reasonable six-point test schemes are confirmed. The feasibility and reliability of the optimizing design schemes put forward above are proved ulteriorly by test validating. The gained schemes not only have good design uniformity and little ammunition wastage and meet the test demand, but also have better forecast ability for the result data of other points using the mathematic models from the actual test points.     

Super-resolution Restoration of Remote-sensing Images

A novel image restoration scheme, which is super-resolution image restoration algorithm Poisson-maximum-afterword-probability based on Markvo constraint （MPMAP） combined with evaluating image detail parameter D, has been proposed. The advantage of super-resolution algorithm MPMAP incorporated with parameter D lies in the fact that superresolution algorithm MPMAP model is discrete, which is in accordance with remote-sensing imaging model, and the algorithm MPMAP is proved applicable to linear and non-linear imaging models with a unique solution when noise is not severe. According to simulation experiments for practical images, super-resolution algorithm MPMAP can retain image details better than most of traditional restoration methods; at the same time, the proposed parameter D can help to identify real point spread function （PSF） value of degradation process. Processing result of practical remote-sensing images by MPMAP combined with parameter D are given, it illustrates that MPMAP restoration scheme combined PSF estimation has a better restoration result than that of Photoshop processing, based on the same original images. It is proved that the proposed scheme is helpful to offset the lack of resolution of the original remote-sensing images and has its extensive application foreground.     

Design and Simulation of TF and TA Controller for Missile

A nonlinear terrain following(TF) and terrain avoidance(TA) controller is proposed for missile control systems. Based on classical TF algorithm (adaptive angle method), a new method for TF controller is proposed by using angle of attack. A method of obtaining terrain outline data from digital elevation map (DEM) for TF control is discussed in order to save store space. A TA algorithm is proposed by using bank-to-turn technique. The block control model, which is suitable for backstepping design, is given for nonlinear model of missile. Making full use of the characteristics of the system and combining block control principle and backstepping technique, a robust controller design method is proposed. Uncertainties in every sub-block are allowed, and can be canceled by using the idea of nonlinear damping. It is proved that the state tracking errors are converged to a neighborhood of the origin exponentially. Finally, nonlinear six-degree-of-freedom simulation results for the missile model are presented to demonstrate the effectiveness of the proposed control law.     

Design of Non-fragile Satisfactory Estimator for Linear Continuous Perturbed Stochastic Systems

The design problem of non-fragile estimator is addressed for a class of perturbed linear continuous systems. The perturbations occur on the plant and estimator parameters. The estimator designed should force the error system to achieve the desired decay rate and force the steady error variance less than the specified upper bound irrdevancy of the admissible plant perturbations and estimator perturbations. Consistency problem of the decay rate with the variance upper bound is first considered via linear matrix inequality （LMI） approach. The solution of the estimator parameter under specifications to be consistent is then discussed. The consistency condition of specifications and estimator parameter solution are transformed to feasible or minimum problems subject to a set of LMI respectively. The method is illustrated by a numerical example.     

An Improved Scene-based Nonuniformity Correction Algorithm for Infrared Focal Plane Arrays Using Neural Networks

The improved scene-based adaptive nonuniformity correction （NUC） algorithms using a neural network （NNT） approach for infrared image sequences are presented and analyzed. The retlna-like neural networks using steepest descent model was the first proposed infrared focal plane arrays （IRFPA） nonuniformity compensation method, which can perform parameter estimation of the sensors over time on a frame by frame basis. To increase the strength and the robustness of the NNT algorithm and to avoid the presence of ghosting artifacts, some optimization techniques, including momentum term, regularization factor and adaptive learning rate, were executed in the parameter learning process. In this paper, the local median filtering result of Xij （ n ） is proposed as an alternative value of desired network output of neuron Xij （ n ）, denoted as Tij （ n ）, which is the local spatial average of Xij （ n ） in traditional NNT methods. Noticeably, the NUC algorithm is inter-frame adaptive in nature and does not rely on any statistical assumptions on the scene data in the image sequence. Applications of this algorithm to the simulated video sequences and real infrared data taken with PV320 show that the correction results of image sequence are better than that of using original NNT approach, especially for the short-time image sequences （several hundred frames） subjected to the dense impulse noises with a number of dead or saturated pixels.     

Piecewise Filter of Infrared Image Based on Moment Theory

The disadvantages of IR images mostly include high noise, blurry edge and so on. The characteristics make the existent smoothing methods ineffective in preserving edge, To solve this problem, a piecewise moment filter （PMF） is put forward. By using moment and piecewise linear theory, the filter can preserve edge. Based on the statistical model of random noise, a related-coefficient method is presented to estimate the variance of noise. The edge region and model are then detected by the estimated variance. The expectation of first-order derivatives is used in getting the reliable offset of edge. At last, a fast moment filter of double-stair edge model is used to gain the piecewise smoothing results and reduce the calculation. The experimental result shows that the new method has a better capability than other methods in suppressing noise and preserving edge.     

Bistatic Sonar Localization Based on Best Linear Unbiased Estimation

A best linear unbiased estimation （BLUE） algorithm for bistatic sonar localization is proposed. The Cramer-Rao bound for bistatic Sonar and the geometrical dilution of precision （GDOP） in different conditions are given. The simulation results show that the location accuracy of BLUE algorithm is higher than the weighted least square method.     

Research on Gear-broken Fault Diagnosis in a Tank Gearbox

A fault diagnosis method of working position gear in a tank gearbox is put forward based on simulating the fault of working position gear in an actual tank, extracting the envelope of vibration signal by Hilbert transformation amplitude demodulation method, and zooming the low-frequency band to envelope signal.