铝粉氧化对端羟基聚丁二烯界面吸附影响的分子模拟

Molecular Simulation of Effect of Aluminum Powder Oxidation on Interface Adsorption for HTPB

为研究铝粉氧化对丁羟推进剂黏合剂界面吸附的影响,采用分子动力学方法和COMPASS力场,分别对端羟基聚丁二烯(HTPB)在Al和Al2O3不同晶面吸附进行了模拟计算,求得界面吸附能和静态力学性能(弹性系数、模量和泊松比),结合吸附能和径向分布函数揭示了界面相互作用本质。模拟结果表明,采用HTPB包覆后的Al和Al2O3刚度降低,弹性增强;HTPB在Al2O3的晶面吸附能远高于在Al晶面,HTPB与Al晶面只存在范德华力作用,而在Al2O3的界面吸附主要由静电作用引起。

In order to explore the effect of aluminum powder oxidation on interface properties for binding agents of HTPB propellant, molecular dynamics method （MD） and COMPASS force field were adopted to simulate the adsorption energy and mechanical properties （elasticity coefficient, moduli and poisson ratio） of the interfaces constructed by HTPB, Al and Al2O3. By analyzing adsorption energy and pair correlation function, the essence of interface interaction was elucidated. Simulation results showed that the rigidities of Al and Al2O3 were weaken and the elasticity was strengthened after coating with HTPB. The adsorption energy of HTPB on Al2O3 0crystal faces is far more than on Al crystal faces. The interaction of HTPB/Al interface is composed of Vdw action, while the interaction of HTPB/Al2O3 is mainly related to static action.