HTPB对PYX耐热炸药性能微观影响的分子动力学模拟

Molecular dynamics simulation of microcosmic effect of HTPB on properties of PYX explosive

为了研究聚合物粘结剂羟基封端聚丁二烯(HTPB)对2,6-双(苦氨基)-3,5-二硝基吡啶(PYX)耐热炸药性能微观影响,基于分子动力学(MD)方法,在PYX的(011)晶面建立了PYX/HTPB的高聚物粘结炸药(PBX)模型,并对其结合能、内聚能密度、径向分布函数和力学性能进行了模拟.结果表明:PBX在298K时拥有最高的结合能,随着温度升高,结合能总体呈下降趋势;PYX和PBX的内聚能密度随着温度的升高而降低,且PBX的内聚能密度比PYX低20%左右;径向分布函数显示,PYX和HTPB分子间存在氢键和范德华力的共同作用;添加HTPB降低了PYX的刚度,并提高了其延展性.

To investigate the effects of hydroxy-terminated polybutadiene(HTPB)as a polymer binder on the properties of 2,6-bisamino-3,5-dinitropyridine(PYX)heat-resistant explosive at the microscopic level,molecular dynamics(MD)methods were employed to establish a model of PYX/HTPB polymer bonded explosive(PBX)on the(011)crystal plane of PYX.We simulated its binding energy,cohesive energy density,radial distribution function and mechanical properties.Results indicated that PBX had the highest binding energy at 298K,which decreased with the increasing temperature.The cohesive energy density of PYX and PBX also decreased with temperature,with PBX exhibiting a 20%decrease compared to PYX.The radial distribution function revealed the involvement of hydrogen bonds and van der Waals forces between PYX and HTPB molecules.Additionally,the addition of HTPB reduced PYX stiffness and improved its ductility.