FOX-7/BR高聚物粘结炸药热敏感性微观理论判据的模拟研究  

Simulation Study on Micro-theoretical Criterion of Thermal Sensitivity of FOX-7/BR Polymer Bonded Explosive

作　　者：陶伟 付健博 TAO Wei;FU Jian-bo(Shandong Sheng Shi Da Chemical Co.Ltd.,Zibo,255200;Underground Target Damage Technology National Defense Key Discipline Laboratory,North University of China,Taiyuan,030051)

机构地区：[1]山东圣世达化工有限责任公司,山东淄博255200 [2]中北大学地下目标毁伤技术国防重点学科实验室,山西太原030051

出　　处：《火工品》2023年第2期33-37,共5页Initiators & Pyrotechnics

摘　　要：为探究FOX-7/BR高聚物粘结炸药热敏感性的微观理论判据,基于分子动力学方法,在COMPASS力场下建立了以FOX-7(1,1-二氨基-2,2-二硝基乙烯)为基炸药、顺丁橡胶(BR)为粘结剂的高聚物粘结炸药(PBX)模型,对其结合能、内聚能密度、最大引发键键长随温度的变化及其径向函数分布进行了模拟。结果表明:结合能随温度升高呈不规律变化,不能作为FOX-7/BR热感度的微观理论判据;随着温度升高,内聚能密度逐渐降低,C-NO2的最大键长逐渐变长,与热感度随温度上升而敏化的规律相符,可以作为FOX-7/BR热感度的微观理论判据;BR的加入降低了FOX-7炸药感度;FOX-7与BR之间主要以氢键和强范德华力作用相结合,氢键的存在提高了FOX-7与BR的相容性。In order to explore the micro-theoretical criterion of thermal sensitivity of FOX-7/BR polymer bonded explosive,a polymer-bonded explosive(PBX)model was established under COMPASS force field based on the molecular dynamics method,with FOX-7(1,1-diamino-2,2-dinitroethylene)as the base explosive and butadiene rubber(BR)as the binder.The changes of the binding energy,cohesive energy density,maximum initiating bond length with temperature and the radial function distribution were simulated.The results show that the binding energy varies irregularly with the increase of temperature,which cannot be used as the micro-theoretical criterion of FOX-7/BR thermal sensitivity;Cohesive energy density gradually decreases and maximum bond length of C-NO2 gradually becomes longer with the increase of temperature,which is consistent with the rule that thermal sensitivity is sensitized with temperature,and can be used as the micro-theoretical criterion of FOX-7/BR thermal sensitivity;The addition of BR reduces the sensitivity of FOX-7 explosive;The interaction between FOX-7 and BR is mainly combined by hydrogen bond and strong van der Waals force,and the existence of hydrogen bond improves the compatibility of FOX-7 and BR.

关 键 词：FOX-7/BR 热感度 分子动力学 微观理论判据 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] TQ564[化学工程—炸药化工]