多组分高能复合体系的感度判据、热膨胀和力学性能的MD研究  

Molecular Dynamics Study on Sensitivity Criterion,Thermal Expansion and Mechanical Properties of Multi-component High Energy Systems

作　　者：朱伟[1,2] 刘冬梅[1] 肖继军[1] 赵孝彬[3] 郑剑[3] 赵锋[4] 肖鹤鸣[1] 

机构地区：[1]南京理工大学化工学院分子与材料计算研究所,江苏南京210094 [2]嘉兴学院生物与化学工程学院,浙江嘉兴314001 [3]中国航天科技集团公司四院四十二所,湖北襄阳441003 [4]中国工程物理研究院流体物理研究所,四川绵阳621900

出　　处：《含能材料》2014年第5期582-587,共6页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金委员会与中国工程物理研究院联合基金(U1230120);国家安全重大基础研究项目(973-61337)

摘　　要：为研究固体推进剂的感度、热膨胀和力学性能,设计了不同配比、不同温度下的多组分高能模型体系进行分子动力学(MD)模拟。用其中易爆燃组分引发键的最大键长(Lmax)判别安全性,结果表明,在4种不同配比的五组分混合体系中,当质量比(PEG/NG/BTTN)∶AP∶HMX=2.5∶3.5∶2.3时,各引发键(O—N和N—N)的最大键长均为最大,预示该体系的安全性相对较差;(PEG/NG/BTTN)/AP/HMX/Al六组分混合体系中各Lmax值均随温度升高而单调递增,与感度随温度升高的实验事实一致。表明对复杂多组分体系热和撞击感度的相对大小,亦可用Lmax判别。基于六组分体系的MD模拟结果,预估了该体系在不同温度下的热膨胀系数,并用静态力学分析求得其弹性力学性能,该体系的柯西压为正值,其延展性较好。Molecular dynamics（MD）simulation was employed to investigate safety performance（sensitivity）,thermal expansion and mechanical properties of solid propellant. The models of high energy multi-component systems with different sets of proportion were studied at different temperatures. It is found that the maximum bond lengths（L max ）of both O-N and N-N trigger bonds in the five-component system with the mass ratio of（PEG /NG /BTTN）∶ AP ∶ HMX =2. 5 ∶ 3. 5 ∶ 2. 3 are the longest among the four sets of the systems. Results show that the safety of the system having this proportion is relatively low. The L max of each deflagrating component in the six-component system（PEG /NG /BTTN）/AP /HMX /Al increases monotonously with the increasing temperature, which agrees with the experimental fact that energy materials become more sensitive as the temperature increases. It is suggested that structure parameter Lmax can also be used as a theoretical criterion of thermal or impact sensitivity to predict the relative safety of multi-component complicated systems. Based on the simulation results for the six-component system,thermal expansion coeffi-cients at different temperatures are calculated and mechanical properties are obtained with the static method.

关 键 词：物理化学 固体推进剂 感度 热膨胀系数 力学性能 分子动力学模拟(MD) 

分 类 号：TQ560.1[化学工程—炸药化工]