偶氮桥联氮杂环化合物结构与热化学性能的DFT研究（英文）

为了探寻含能化合物结构与热化学性能的关系,用密度泛函理论方法研究了15种偶氮桥联氮杂环化合物的结构与热化学性能。在B3LYP/6-31G(d,p)水平上,优化了它们的结构,计算了它们的熵和等压热容,通过等键反应设计,估算了它们的生成焓。结果表明,杂环上的N原子与C原子均为sp~2杂环原子,所有杂环,几乎在同一平面上。化合物生成焓与氮原子数目成正比,对于氮原子数目相同的化合物,化合物的生成焓随着偶氮桥与杂环上氮原子的距离和杂环上氮原子之间的距离的增加而减小。不同温度下的等压比热容与化合物的氮含量(杂环上的氮原子数)成反比。     

偶氮桥联氮杂环化合物结构与热化学性能的DFT研究（英）

为了探寻含能化合物结构与热化学性能的关系,用密度泛函理论方法研究了15种偶氮桥联氮杂环化合物的结构与热化学性能.在B3 LYP/6-31 G(d,p)水平上,优化了它们的结构,计算了它们的熵和等压热容,通过等键反应设计,估算了它们的生成焓.结果表明,杂环上的N原子与C原子均为sp2杂环原子,所有杂环,几乎在同一平面上.化合物生成焓与氮原子数目成正比,对于氮原子数目相同的化合物,化合物的生成焓随着偶氮桥与杂环上氮原子的距离和杂环上氮原子之间的距离的增加而减小.不同温度下的等压比热容与化合物的氮含量(杂环上的氮原子数)成反比.     

吡唑类化合物结构与性能关系的理论研究

构建了几种吡唑化合物的分子结构,运用密度泛函理论在B3LYP/6-311G(d,p)水平上对设计的吡唑氮杂环化合物性能进行了理论计算。在最稳定几何构型基础上,基于自然键轨道理论,分析了稳定结构的成键情况和吡唑环上的共轭性;用静电势图分析了吡唑化合物的反应性;理论估算了9种化合物的标准气态生成热和Bader密度;最后采用VLW方程计算了这些化合物的爆速、爆压。结果表明:吡唑环上有一定的芳香性特征;理论计算得到部分化合物的总能量和密度与NH2原子个数都有较好的线性关系;大多数化合物的爆速在8.0 km.s-1以上。     

含氮桥头类含能稠环的合成和性能研究

稠环含能化合物由2个或2个以上的共用原子和1个化学键的环构成，具有较大π-π共轭结构，是一类热门的新型含能材料。含能稠环独特的多环共面结构和较大共轭体系，表现出良好的安定性，同时多个含氮杂环组成的共面结构还使得其具有较高的生成热、较大的环张力和优异的能量水平，能够在高性能和分子稳定性之间取得平衡。含氮桥头类稠环骨架以C—N键为共用键连接多个氮杂环，此类稠环大多具有良好的密度、稳定性和多个可修饰位点，是含能稠环领域中的一类新型含能骨架。本研究简要介绍了近年来报道的氮桥头型含能稠环化合物的合成、爆轰性能和稳定性研究，为该类化合物后续的研究和发展提供一定的参考。     

硝基三唑类衍生物的结构和爆轰性能的理论研究

采用B3LYP/6-31+G**方法对21种硝基三唑类衍生物体系进行了全优化,几何优化结果表明所有化合物均无虚频,为势能面上的稳定结构;采用Monte-Carlo方法理论估算了21种化合物的密度,并设计等键等电子反应计算了其生成焓;运用Kamlet-Jacobs预测了爆速、爆压,其爆速在7.08～9.53 km/s之间...     

硝基吡唑类衍生物的结构和爆轰性能的理论研究

采用B3LYP/6-311G**方法对24种硝基吡唑类衍生物体系进行了全优化,几何优化结果表明所有化合物均无虚频,为势能面上的稳定结构;采用Monte-Carlo方法理论估算了24种化合物的密度,并设计等键等电子反应计算了其生成焓;运用Kamlet-Jacobs预测了爆速、爆压,其爆速在6.42～9.00 km.s-1之间。结果表明:吡唑环上有一定的芳香性,所设计的系列硝基吡唑化合物能量较高,是有潜力的含能材料候选物。     

高能量密度材料分子设计--基于量子化学计算爆速和爆压

基于量子化学方法全优化分子几何构型,求得分子平均摩尔体积(V)和化合物的理论密度(ρ)以及生成热(△Hf),进而可按Kamlet方程估算炸药的爆速(D)和爆压(p).以氮杂环和有机笼状化合物为例,证实了该理论方法的可靠性.发现随环增大和羰基的引入,氮杂环类的ρ、D和p值增加.对于系列多硝基金刚烷,含相等硝基数(n)的同分异构体的ρ、D和P值相差不大;随硝基数n的增加,其ρ、D和p明显增大;当n≥7时,可能成为高能量密度化合物.     

高能量密度材料分子设计——基于量子化学计算爆速和爆压

基于量子化学方法全优化分子几何构型，求得分子平均摩尔体积(V^-)和化合物的理论密度(ρ)以及生成热(△Hf)，进而可按Kamlet方程估算炸药的爆速(D)和爆压(p)。以氮杂环和有机笼状化合物为例，证实了该理论方法的可靠性。发现随环增大和羰基的引入，氮杂环类的ρ、D和p值增加。对于系列多硝基金刚烷，含相等硝基数(n)的同分异构体的ρ、D和P值相差不大；随硝基数n的增加，其ρ、D和p明显增大；当n≥7时，可能成为高能量密度化合物。     

氮杂多环硝胺炸药的骨架结构与稳定性

正1.氮杂环骨架的键角与硝胺炸药稳定性硝胺单质炸药化合物,无论是单环化合物,还是多环化合物,其母环主要是由C和N相间隔组成氮杂环骨架。一般硝胺单质炸药母体上无双键,C、N原子均为sp~3杂化。没有环张力存在的单一C原子的sp~3杂化轨道分别指向正四面体的4个顶点,4个轨道的对称轴彼此间的夹角正好是     

1,1'-二氧基-5,5'-联四唑双三氨基胍盐合成及其分子构型和爆轰性能的量子化学预估

以乙二醛和盐酸胍等为原料,制备一种新的含能离子盐—1,1'-二氧基-5,5'-联四唑双三氨基胍盐,采用红外光谱、元素分析、核磁共振波谱对其结构进行了表征,运用密度泛函理论(DFT)方法,在B3LYP/6-31+G**水平下计算得到该化合物的几何结构、前线轨道能量;测试该化合物的密度为1.78 g/cm3,基于Bron-Haber能量循环设计等键反应并通过Kamlet-Jacobs公式预测该化合物的生成热、爆速、爆压分别为710.5 k J/mol、9.01 km/s、34.88 GPa.     

Expert Systems Aimed at General Design of Projectiles

Expert systems aimed at the general design of projectiles can implement a series of intelligent designs, such as the design of HE shell, the scheme expounded and proved, the emulation analysis and calculation, etc. Aiming at the product design feature, the expert system adopts the object-oriented knowledge representation and all kinds of inference control engines to describe and reason the relevant knowledge regarding the product through the microcomputer. It embodies the foundation of emulation analysis and simulated manufacturing of the shell. It makes use of the method that knowledge expression is combined with condition of inference to carry out the overall design and emulation and reference.The paper gives the ways through which the functions can be achieved, gives the modularization of reference and the design methods of systematization, puts forward the method of knowledge expression and working interface, and supplies a platform for similar products of the shell category that can be quickly designed.     

Three-dimensional Numerical Simulation of Combustion Field in the Combustion Chamber

In order to study the effect of rotation on the combustion in the underwater vehicle, a two-phase turbulent combustion process is described with Reynolds stress turbulence model, eddy-dissipation turbulent combustion model, P-1 radiation model and particle tracking model of liquid. The flow in the rotating combustion chamber is simulated at two different working speeds, 0 r/min and 1 000 r/min by Fluent software. The temperature, gas velocity, static pressure of wall and fuel concentration are computed and compared. The results show that the combustion in rotating combustor is faster and more effective.     

Software Communication Architecture Implementation and Its Waveform Application

This paper attempts to do a research on the development of software defined radio（SDR） based on software communication architecture（SCA）. Firstly, SCA is studied and a whole reference model of SCA3.0 core framework （CF） is realized; Secondly, an application-specific FM3TR waveform is implemented on the platform of common software based on the reference model; Thirdly, from the point of view of real-time performance and software reuse, tests and validations are made on the above realized CF reference model and FM3TR waveform. As a result, the SCA-compliant SDR has favorable interoperability and software portability and can satisfy the real-time performance requirements which are not too rigorous.     

Parameter Identification for the Valve Control Cylinder System of a Hydraulic Manipulator

In mechanical, hydraulic and electronic systems, the determination of system parameters is often challenging because liquid parameters often change significantly, due to variations in working and environmental conditions. Therefore, it is of significant practical importance to identify those parameters through experimental procedures. A systematic approach to identifying parameters in the valve controlling cylinder system of hydraulic manipulators is provided. It first derives the transfer function of the system, and then uses P control of PID control to predict system parameters. The predicted parameters are further validated using PID control. The prediction through simulation using MatLab language is utilized, which agrees well with experimental results.     

Dynamic Simulation of the Tank Gun Recoil Response

By using the ATV module of MSC. ADAMS, the dynamic simulation of recoil response of tank gun is analyzed.How the recoil force affects the bodywork and the suspension during gun firing, as well as the changing status of the gun muzzle‘s velocity are gained. All results and analyzing methods are offered for the designing basis of optimizing tank vehicle-gun match. The constructive exploration is beneficial to improving the general capability of tank.     

Survey of Controllable Suspension System for Off-road Vehicles

The controllable suspension system can improve the performances of off-road vehicles both on road and cross-country. So far, four controllable suspensions, that is, body height control, active, semi-active and slow-active suspensions, have been developed. For off-road vehicles, the slow-active suspension and the semi-active suspension which have controllable stiffness, damping and body height are more appropriate to use. For many years, some control methodologies for controllable suspension systems have been developed along with the development of modern control theory, and two or more original control methods are integrated as a new control method. Today, for military or civilian off-road vehicles, the R&D of controllable suspension systems is ongoing.     

Nitrosation and Nitration of Tetraacetyldibenzylhexaazaisowurtzitane

Tetraacetyldibenzylhitane (TADBIW) was subjected to debenzylation by nitrosating with inorganic materials available commercially to synthesize tetraacetyldinitrosohexaazaisowurtzitane (TADNSIW). TADNSIW was purified, and its structure was determined by FTIR, 1H NMR, MS and element analysis. The debenzylation reaction of TADBIW gave quantitative benzaldehyde as a by-product. This indicates that the reaction produces an imine cation as an intermediate. Hexanitrohexaazaisowurtzitane (HNIW) was prepared from unpurified TADNSIW with the yield over 96.0 % and the purity more than 98.0 %. And the mechanism of the reaction from TADNSIW to HNIW is proposed to be oxidation of nitroso and nitration of acetyl on the molecule of TADNSIW, This reaction system involved is simple, and the reaction can complete within a short time and under mild conditions. The product can be easily to separate and the waste disposed readily.     

An Efficient Key Agreement Framework to MANET

Protocols for key management are compared and evaluated from the point of view on mobile ad hoe networks （MANET）. The issues of fault-tolerance and efficiency of key distribution protocols for group communications in MANET are addressed. Most key distribution protocols existing today are primarily designed for wlre-line networks. These protocols either fail to work as intended or cannot work at all when they are applied to the demanding environment of MANET. Parameters and performance of different protocols are analyzed, and then a fiat is given out, on which new protocols or existing ones are designed and modified, so that they can be robust, scalable and efficient in MANET.     

Finite Element Analysis of Fretting Behavior Between an Engine Cylinder Block and a Main Bearing Cap

The finite element analysis of the fretting behavior between a cylinder block and a main bearing cap is presented. The stresses, relative fretting slip, fretting friction work parameter W and crack initiation location parameter G on the fretting contact surface of the cylinder block are obtained and analyzed. It shows that the fretting fatigue problem of the cylinder block can be quantitatively explained by W or G. The effects of pretightening force, friction factor and material combination of the cylinder block and the main bearing cap are studied. The computational results indicate that the fretting fatigue of the cylinder block can be allayed by increasing the elastic modulus of the cylinder block, but not by changing the other two factors.     

A Physical Model of Electromagnetic Force from PEMA Acted on Metal Projectiles

Electromagnetic armor is a new conceptual combat vehicle technology, which improves remarkably the defensive capability and maneuverability of vehicles. The authors present definitely to apply the electromagnetic theory to analyze the electromagnetic armor. Based on electromagnetics, the experienced expression of projectile and the physical model of PEMA （passive electromagnetic armor） are obtained when electric current flows through the system, and a computer sim- ulation is given.