用化学结构参数预测炸药的撞击感度

采用B3LYP/6-31G*方法对10个芳香族类和26个脂肪族类炸药分子进行了结构优化和频率分析.分析了所得的量子化学参数和两个传统拓扑参数(氧平衡指数(OB100)和活性指数(F)).结果表明,最低空轨道能量(Elumo)是影响芳香族类炸药撞击感度(H50)的一个重要因素.将Elumo和两个传统参数进行三元回归处理,所得模型的精度优于传统模型,说明考虑Elumo对H50的影响,可以增加模型的预测效果.     

HTPB基PBX的模量与撞击感度的关系

为改善HTPB基PBX炸药的易损性,研究了炸药的模量与撞击感度之间的关系。通过改变端羟基聚丁二烯（HTPB）基PBX的固化参数与黏结剂的含量,制备了一系列具有不同模量的PBX,利用50％特性落高法对其撞击感度进行测试。结果表明,PBX的撞击感度随抗张模量和压缩模量的下降而降低。从理论上分析了影响撞击感度的模量因素和机理,认为通过调整PBX的力学性能可改善PBX炸药的机械撞击感度。     

Impact and Friction Sensitivity of Energetic Materials:Methodical Evaluation of Technological Safety Features

Key methods developed and used in the USSR and in the Russian Federation to determine the impact and friction sensitivity of energetic materials and explosives have been discussed.Experimental methodologies and instruments that underlie the assessment of their production and handling safety have been described.Studies of a large number of compounds have revealed relationships between their sensitivity parameters and structure of individual compounds and compositions.The range of change of physical and chemical characteristics for the compounds we examined covers the entire region of their existence.Theoretical methodology and equations have been formulated to estimate the impact and friction sensitivity parameters of energetic materials and to evaluate the technological safety in use.The developed methodology is characterized by high-accuracy calculations and prediction of sensitivity parameters.     

三种粒度ε-六硝基六氮杂异伍兹烷热分解及撞击感度研究

利用DTA技术研究了三种不同粒度ε-六硝基六氮杂异伍兹烷（ε-HNIW）的热分解,求出了表观动力学参数E、A,测定了相应粒度ε-HNIW的撞击感度,分析了粒度对其热分解唯象动力学参量和撞击感度的影响。     

Model of Impact Initiation of Composite Explosive Solid Systems

A model of mechanical initiation of solid explosives, applicable for analysis of sensitivity of individual substances and composite explosives, is developed. The model includes a system of equations of work softening of a high explosive charge under an impact, resulting dissipative heating, and heat release due to chemical reactions between the components of the explosive mixture. The critical parameters and reaction kinetics were numerically calculated for initiation of charges consisting of a mixture of ammonium perchlorate and polymethylmethacrylate. The results are compared to experimental data on sensitivity of this mixture to the impact. Key words: high explosive, impact, explosion, impact sensitivity.     

双核二茂铁衍生物(DFD)分子结构对超细AP/DFD二元体系撞击感度的影响

从双核二茂铁衍生物(DFD)分子结构入手,分析了DFD与AP之间的反应特性,研究了DFD分子结构特性与超细AP/DFD二元体系撞击感度间的结构-性能关系。找到了用于分析DFD与AP之间反应特性的DFD分子特征参数。结果表明,双核二茂铁衍生物负电性二茂铁基的静电势、NH_4~+-DFD分子平均结合能与超细AP/DFD二元体系的撞击感度直接相关。由于DFD分子结构的差异,桥联基团为亚甲撑的DFD组和对称性分子结构的DFD组的两个参数与超细AP/DFD二元体系撞击感度的相关性不同。对于桥联基团为亚甲撑的DFD,分子中负电性二茂铁基的静电势越小,NH_4~+-DFD分子平均结合能越大,超细AP/DFD混合物的撞击感度越高;对于对称性DFD,负电性二茂铁基的静电势和NH_4~+-DFD分子的平均结合能越小,DFD分子的前线轨道能级越大,超细AP/DFD混合物的撞击感度越高。     

活性污泥法脱氮除磷工艺优化设计的灵敏度分析

以ASM2D为机理模型对活性污泥法脱氮除磷工艺进行优化设计,在满足出水水质标准的前提下,使总设计费用达到最低,对优化模型中的各种参数进行灵敏度分析。结果表明,不同种类参数的灵敏度差别很大,其中目标函数中各参数对结果影响最大,最大灵敏度达到-99.02%;进水组分、化学计量系数和动力学参数的最大灵敏度分别为16.06%、11.9%和7.60%。随着排放标准的下降,系统的总费用也随之减少。对优化设计中参数进行灵敏度分析可以得出一些重要参数对结果的影响程度,为参数校正和结果输出提供理论依据。     

Effect of Operating Parameters on the Dewatering Performance of Press Filters: A Sensitivity Analysis

To optimize the press filters commonly used to dewater residual sludge, the impact of the operating parameters must be better understood. The objectives of this article are (1) to identify the impact of the operating parameters on press filter performances and (2) to classify the operating parameters regarding their impact on dewatering performances. Experiments were performed with conditioned activated sludge in a tangential filtration cell, and a sensitivity analysis of the process was performed. This study emphasizes that cake thickness and filtration pressure have the most significant impacts on dewatering efficiency. These results suggest a promising outlook for press-filter optimization.     

Simple Relationship for Predicting Impact Sensitivity of Nitroaromatics,Nitramines, and Nitroaliphatics

This paper describes the development of a simple model for predicting the impact sensitivity of nitroaromatics, benzofuroxans, nitroaromatics with α‐CH, nitramines, nitroaliphatics, nitroaliphatics containing other functional groups, and nitrate energetic compounds using their molecular structures. The model is optimized using a set of 86 explosives for which different structural parameters exist. The model is applied to a test set of 120 explosives from a variety of the mentioned chemical families in order to confirm the reliability of a new method. Elemental composition and two specific structural parameters, that can increase or decrease impact sensitivity, would be needed in this new scheme. The predicted impact sensitivities for both sets have a root mean square (rms) of deviation from experiment of 23 cm, which shows good agreement with respect to the measured values as compared to the best available empirical correlations.     

Sensitivity and detonability of water-containing explosive compositions

The impact sensitivity and detonability of water-containing explosive compositions based on the powerful explosives RDX and HMX are studied. The relationship between the parameters characterizing the corresponding types of explosive tests is established. Formulations with practically acceptable sensitivity, power, and detonability parameters are found. __________ Translated from Fizika Goreniya i Vzryva, Vol. 44, No. 3, pp. 128–132, May–June, 2008.     

热爆发活化能研究

通过分析影响含能材料热爆发参数的一些因素,指出了热爆发活化能用于全面评价热感度的重要意义.提出了可以通过热爆发活化能把5s爆发点试验与撞击感度试验相关联,并获得特性落高能的对数与热爆发活化能线性相关的线性经验式.     

LX-04炸药的撞击感度研究

通过铝飞片对LX-04钝感炸药的冲击，测定了其常温下及在170℃时的冲击感度，并给出了LX-04的凝聚态和爆轰产物的状态方程和点火与引爆模型，理论计算表明，方程中的参数与试验结果符合得很好。对比LX-04在不同温度下的撞击感度，得出LX-04在温度升高时相应地撞击感度也有所增加的结论并分析了撞击感度增加的原因。     

Ab initio crystal structure and charge density distribution of a highly energetic 2,4-dinitrobenzoic acid molecule

The energetic parameters, such as density, bond strength, and sensitivity of explosives/ propellants decide their detonation power and safety. Experimentally, optimization of these parameters is found to be a difficult task; therefore, prior to synthesis, it makes sense to estimate these parameters by computational techniques, ab initio crystal structure prediction, and quantum chemical calculation coupled with the AIM analysis. Here, we predict the density of an energetic 2,4-dinitrobenzoic acid (DNBA) molecule from different ab initio crystal structure models and validate the results through comparisons with experimental data. The bond topological characterization reveals that the C NO₂ bonds are the weakest bonds and are identified as sensitive bonds in the molecule. The bond sensitivity is estimated from Murray’s method. The impact sensitivity of this molecule is also calculated. Large negative electrostatic potential regions are found near the NO₂ and carboxylic groups, which are the reactive sites of the molecule.     

树脂基热防护材料烧蚀传热的关键参数影响性分析

针对树脂基热防护材料烧蚀传热的关键参数分析问题,采用碳化层-热解层-原始材料层一维模型,分析了热防护材料烧蚀热解响应过程的传热特性,得出了不确定参数影响传热过程的敏感性大小,结果表明：材料的热导率对树脂基热防护材料烧蚀传热特性影响最大,密度、比热容和材料厚度影响程度较大,其他参数的影响性可以忽略。同时建立了温度和不确定参数之间的量纲1准则关系式,为热防护材料的选取设计以及模型参数修正提供了参考依据。     

乳化炸药撞击感度的测试方法

建立了一种适应乳化炸药特性的撞击感度测试方法。该方法采用现有的WL-1型落锤仪,在击柱间加石英砂测其特性落高,通过对比不同乳化炸药特性落高值的大小来对比不同乳化炸药的撞击感度。该方法科学可靠．简便易行,可以分辩不同乳化炸药之间的撞击感度差异。试验表明,不同品种不同工厂生产的乳化炸药,其撞击感度可能有较大的差异。     

黏结剂影响混合炸药低速撞击响应敏感性研究

为了研究黏结剂对炸药低速撞击响应的影响,采用自行研发的落锤式撞击感度装置对含不同黏结剂炸药的撞击感度进行了研究,对比了相同配比下含不同黏结剂药柱的响应敏感性,分析了不同黏结剂对炸药低速撞击响应的影响规律,研究了不同黏结剂的作用机理。结果表明,含增塑剂的黏结体系使炸药更加钝感,SA黏结剂对炸药低速撞击响应的钝感效果最好。     

AP粒度对复合推进剂低速撞击响应的影响研究

为了研究AP粒度对复合推进剂低速撞击响应的影响,采用自行研发的落锤式撞击感度装置对含AP的复合推进剂进行了撞击感度研究,对比了相同组成下含不同粒度AP药柱的撞击响应敏感性,分析了AP粒度对复合推进剂低速撞击响应的影响规律,研究了不同粒度AP反应机理。结果表明,微米级中大粒度AP的复合推进剂更加敏感;AP粒度低至亚微米级,对复合推进剂低速撞击响应更加钝感。     

纳米Al对RDX基炸药机械感度和火焰感度的影响

采用机械混合法制备了含纳米Al的RDX基混合炸药,测试了其机械感度和火焰感度,用扫描电镜表征了纳米Al及其炸药的表面形貌,分析了感度变化的原因。结果表明,加入纳米Al后,RDX基炸药的撞击感度、摩擦感度和火焰感度增大;随着纳米Al含量的增加,撞击感度、摩擦感度和火焰感度明显增大;且含纳米Al炸药的撞击感度、摩擦感度和火焰感度均高于含微米Al炸药。纳米Al及含纳米Al炸药均存在微量团聚现象,在一定程度上影响了含纳米Al的RDX基炸药的感度。     

Sensitivity analysis of adsorption bed behavior: Examination of pulse inputs and layered-bed optimization

A mathematical model is developed to examine the sensitivity of the breakthrough of adsorption beds to system parameters. As the process model is integrated a single time, sensitivities are simultaneously calculated. The impact of mass and energy transfer effects and adsorbent layer thicknesses are determined by calculating the derivatives of the outlet concentration and outlet temperature. Several examples are considered. To establish a basis, the breakthrough of single beds is considered first. The adsorption of hexane on BPL activated carbon is contrasted with the adsorption of nitrogen on carbon molecular sieve, and combined mass and energy effects are considered by studying the adsorption of nitrogen on BPL activated carbon. The sensitivity data are then applied to determine the optimum bed layering of a two-layer, two-bed PSA system. The solution method presented can be adapted for the sensitivity analysis and subsequent optimization of a large number of adsorption systems.     

A Low‐Sensitivity Composition Based on FOX‐7

1,1‐Diamino‐2,2‐dinitroethene (DADNE, FOX‐7) is considered to be an explosive combining comparatively high performance and low sensitivity. In the present study, FOX‐7 has been evaluated as a possible replacement of RDX in TNT‐based melt‐cast compositions. A composition containing FOX‐7, TNT, Al and wax, and a method of preparing it were proposed. Its sensitivity to impact, friction, shock wave, jet impact, fast heating, and its thermal stability were tested. Some detonation parameters like the detonation pressure, velocity and heat were measured. Moreover, the Gurney velocity, the so‐called effective exponent of the expansion isentrope and the JWL equation of state of the detonation products were determined from the results of a cylinder test. The detonation characteristics were compared with that obtained for cast TNT.