PBX-9501粘结剂状态方程及其力学性能的MD模拟  

Molecular Dynamics Simulation of Isotherm and Mechanical Properties of PBX-9501 Binder

作　　者：洪慧玲[1] 袁帅[1] 吕珂臻[2] 唐红[3] 豆育升[1] 

机构地区：[1]重庆邮电大学生物信息学院,重庆400065 [2]中国工程物理研究院化工材料研究所,绵阳621999 [3]重庆邮电大学通信与信息工程学院,重庆400065

出　　处：《材料导报》2016年第2期150-154,共5页Materials Reports

基　　金：国家自然科学基金(U1330138;21203259)

摘　　要：利用COMPASS力场,在不同压力和温度条件下对PBX-9501粘结剂体系进行了分子动力学模拟和静态力学分析。通过研究PBX-9501粘结剂的压缩行为,获得该材料在600K/700K下的等温压缩线,并采用不同状态方程对结果进行拟合处理,确定方程中的参数。模拟结果表明经典Tait和Sun状态方程适用于描述PBX-9501粘结剂的等温压缩行为。通过静态力学分析,得到体系各模量和弹性系数随温度的变化,分析发现随着温度升高,材料的刚性减弱,弹性增强。Molecular dynamics simulation and static mechanical analysis were performed for PBX-9501 binder at different pressures and temperatures by using COMPASS force field. Isothermal compression lines the model PBX- 9501 hinder at 600 K and 700 K were obtained through analyzing the compression behavior. The pressure-volume data got from MI） simulations were fitted with different state equations to determine the parameters in the equations. The simulation results showed that the classical Tait and Sun state equations were suitable for describing isothermal compression behavior of PBX-9501 binder. Variations with temperature of the modulus and elastic coefficients were calculated by static mechanics analysis. The research showed that with the temperature increased, the rigidity of the material decreased while the flexibility increased.

关 键 词：分子动力学模拟 粘结剂 弹性性能 状态方程 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术]