RDX及TNT基熔铸炸药/聚脲热塑性弹性体复合体系的分子动力学模拟  

Molecular Dynamics Simulation of RDX and TNT-based Cast Explosive/Polyurea Thermoplastic Elastomer Composite Systems

作　　者：牛学伟 梁莹 张凯 杨武[1,2] 王树民 易勇 王丽丽[3] NIU Xue-wei;LIANG Ying;ZHANG Kai;YANG Wu;WANG Shu-min;YI Yong;WANG Li-li(State Key Laboratory of Environment-friendly Energy Materials,Southwest University of Science and Technology,Mianyang 621010,China;School of Materials and Chemistry,Southwest University of Science and Technology,Mianyang 621010,China;Institute of Computer Application,China Academy of Engineering Physics,Mianyang 621900,China)

机构地区：[1]西南科技大学环境友好能源材料国家重点实验室,绵阳621010 [2]西南科技大学材料与化学学院,绵阳621010 [3]中国工程物理研究院计算机应用研究所,绵阳621900

出　　处：《武汉理工大学学报》2023年第2期7-12,共6页Journal of Wuhan University of Technology

摘　　要：采用分子动力学方法,构建了RDX/TNT基熔铸炸药、聚脲热塑性弹性体以及其混合体系,在不同质量比下计算了弹性体浓度对RDX及TNT基熔铸炸药的影响,并分别在不同温度下计算模拟研究了RDX及TNT基熔铸炸药和聚脲热塑性弹性体的结合能E(bind)、力学性能等。计算结果表示:在混合炸药中加入高聚物弹性体,弹性模量减小,说明材料刚性也随之减少,弹性增大,也大大地改善了材料的力学性能。随着弹性体浓度的增加,体系结合能发生由正到负的变化,而不同温度的结合能均保持在较高水平,表明其有很好的共混能力。The effects of elastomer concentration on RDX and TNT-based cast explosives and polyurea thermoplastic elastomers were constructed by molecular dynamics method,and the effects of elastomer concentration on RDX and TNT-based cast explosives were calculated at different mass ratios,and the binding energy E(bind)and mechanical properties of RDX and TNT-based cast explosives and polyurea thermoplastic elastomers were calculated and simulated at different temperatures.The calculation results show that the elastic modulus is reduced by adding a polymer elastomer to the mixed explosive,indicating that the rigidity of the material is also reduced,the elasticity is increased,and the mechanical properties of the material are greatly improved.With the increase of elastomer concentration,the system bonding can change from positive to negative,and the bonding energy at different temperatures is maintained at a high level,indicating that it has good blending ability.

关 键 词：分子动力学 RDX TNT 结合能 相容性 力学性能 

分 类 号：TQ560.1[化学工程—炸药化工]