基于渗透性能选择丁羟推进剂用键合剂的分子模拟研究  

Molecular Simulation Research on the Selecting of Bonding Agents for HTPB Propellant Based on Penetrability

作　　者：焦东明[1] 杨月诚[1] 强洪夫[1] 武文明[1] 

机构地区：[1]第二炮兵工程学院,陕西西安710025

出　　处：《兵工学报》2009年第8期1024-1029,共6页Acta Armamentarii

基　　金：国家"973"计划项目(61338)

摘　　要：键合剂能够改善推进剂体系抗老化性能,而这种效果主要是通过在氧化剂颗粒表面形成键合剂膜层抑制氧化剂分解气体扩散导致的,通过比较氧化剂分解气体在膜层中的扩散速度,可以确定键合剂对推进剂抗老化性能的影响,也为从渗透性能选择推进剂用键合剂提供了理论依据。通过构建聚乙烯和聚苯乙烯模型,采用分子动力学(MD)方法计算了O2在其中的扩散系数,模拟值与实验值基本一致,验证了MD方法计算气体扩散系数的可行性。分别通过构建键合剂MAPO、HX-752、TAZ、TEA和MAPO.HAC膜层模型,计算了O2和H2O在其中的扩散系数。结果显示:从键合剂体系阻碍气体扩散能力来说,可以认为键合剂MAPO.HAC性能最优,MAPO其次,HX-752与TEA再次,而TAZ效果最差。结论也与键合剂对推进剂体系抗老化性能影响趋势一致,验证了采用模拟方法从渗透性能选择键合剂的可行性。模拟显示新型键合剂PMS和PA-MAM具有良好的改善推进剂抗老化性能,效果与MAPO类似。Based on restraining the diffusion of gas, membranes constructed by bonding agents, clinging to the surface of oxidant （AP）, can improve the chemical aging resistance of HTPB solid propellant. Through comparing the diffusion velocity of gas molecules, the effect of bonding agents on the action of chemical aging resistance of HTPB propellant was described, i.e. this method provides the theoretical foundation of selecting bonding agents for HTPB propellant. The diffusion coefficients of O2 in polyethylene and polystyrene were calculated by the molecular dynamics （MD） based on the amorphous models of polyethylene and polystyrene. The simulated values are in agreement with experimented values, which validates the feasibility of simulating diffusion coefficient by MD method. The diffusion coefficients of 02 and H20 at 303 K in MAPO, HX-752, TAZ, TEA and MAPO＇ HAC were acquired through the constructed membranes of bonding agents. The simulated results show that, according to the ability of restraining the diffusion of gas, MAPO· HAC is the best, MAPO is in the next step, HX-752 and TEA is bad, TAZ is the worst, which is consistent with the experimented result;the new developed bonding agents of PMS and PAMAM have the improved performance of chemical aging-resistance of HTPB propellant, which is similar with MAPO.

关 键 词：材料科学基础学科 推进剂 键合剂 扩散系数 分子动力学 

分 类 号：O642[理学—物理化学] TB324[理学—化学]