多组分气体在JOB-9003炸药表面吸附的动力学模拟  

Molecular Dynamics Simulation of Adsorption of Mixed Gases on JOB-9003 Surfaces

作　　者：张翔 王玉玲[1] 

机构地区：[1]第二炮兵工程大学,陕西西安710025

出　　处：《火炸药学报》2014年第6期48-52,共5页Chinese Journal of Explosives & Propellants

摘　　要：为研究多组分气体(CO2、H2O、HCHO、HCN、N2、O2)在JOB-9003炸药(1 0 0)、(0 1 0)、(0 0 1)晶面的吸附机理以及对炸药力学性能和感度的影响,用MS软件构建炸药模型,采用分子动力学(MD)方法得到气体在炸药表面的吸附量和吸附结构,分析了吸附后气体分子与JOB-9003表面分子的径向分布函数,计算了吸附前后引发键的键长分布和炸药体系的弹性系数。结果表明,(1 0 0)晶面的吸附能力最强;多组分气体在晶体表面发生竞争吸附,吸附量由多到少依次为H2O、HCN、CO2、N2、O2、HCHO,这主要与气体分子与炸药表面分子间形成的氢键、分子的极性、气体分子的体积有关;JOB-9003炸药表面吸附的多组分气体使炸药的撞击感度和热感度升高;吸附后炸药的韧性减弱,刚性降低,力学性能变差。To research the adsorption mechanism of multicomponent gas including carbon dioxide,water,formaldehyde gas,hydrocyanic gas,nitrogen gas and oxygen gas on JOB-9003 crystal faces（1 0 0）、（0 1 0）、（0 0 1）and the effect on the mechanical properties and sensitivity of explosives,the explosive model was constructed by MS software and the adsorption scalar and adsorption structure of gases on the surface of explosive were obtained by the molecular dynamics（MD）method.The radial distribution function of the gas molecules after adsorption and JOB-9003 surface molecules was analyzed.The bond length distribution of trigger bond before and after adsorption and the elastic coefficient of the system were calculated.The results show that the adsorption capacity of the（1 0 0）crystal surface is the strongest.The competing adsorption of multicomponent gas happens on the crystal surfaces.The adsorption amount from more to less follows by H2O、HCN、CO2、N2、O2、HCHO,which mainly relates to hydrogen bonds formed between the gas molecules and explosive surface molecules,molecular polarity and volume of gas molecular.The multicomponent gas adsorbed on JOB-9003 explosive surface makes thermal sensitivity and impact sensitivity of JOB-9003 explosive increase.The toughness of explosive after adsorption weakens,and rigidity and mechanical properties become poor.

关 键 词：物理化学 JOB-9003 分子动力学 表面吸附 径向分布函数 引发键 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]