高能推进剂NEPE组分PEG与铝颗粒模型的分子动力学模拟  

Molecular Dynamics Simulation on PEG and Al Particle Models of High Energy NEPE Propellent Ingredient

作　　者：兰艳花[1] 刘亚青[1] 付一政[1] 谢江波[1] 

机构地区：[1]中北大学山西省高分子复合材料工程技术研究中心,山西太原030051

出　　处：《化学推进剂与高分子材料》2009年第4期49-51,54,共4页Chemical Propellants & Polymeric Materials

基　　金：山西省研究生优秀创新项目资助

摘　　要：在COMPASS力场下,对高能推进剂NEPE组分PEG/Al球型包覆模型进行了分子动力学模拟,以预测PEG/Al模型结构的静力学性能和界面结合能。模拟结果得出PEG/Al的力学性能(拉伸模量、泊松比、体积模量、剪切模量)及其界面结合能,这对NEPE推进剂体系的进一步研究奠定了理论基础,从而为在推进剂中固体颗粒与黏结剂的脱粘研究提供一定的理论依据。Molecular dynamics was simulated on globular coated models of Al particles and PEG of NEPE propellent ingredients to predict the static mechanical properties and interface binding energy of PEG/Al models structure under the COMPASS（condensed- phase optimized molecular potentials for atomistic simulation studies） force field. The mechanical properties（tensile modulus, poisson ratio, bulk modulus and shear modulus） and interface binding energy of PEG/AI were obtained through the simulation. It laid down a theoretical foundation for the further research of NEPE propellent system, and therefore provided a theoretical basis for debonding phenomenon of the solid particles with the binder in the propellant.

关 键 词：高能推进剂 分子动力学模拟 静力学性能 结合能 

分 类 号：V512[航空宇航科学与技术—航空宇航推进理论与工程]