摘要
为从界面吸附以探讨含有奥克托金(HMX)和铝粉的固体推进剂的键合剂,采用Material Studio软件Discover模块和COMPASS力场,在不同温度条件下,分别模拟常用的三(-2甲基氮丙啶-1)氧化磷(MAPO)和三乙醇胺(TEA)键合剂在HMX晶体表面和铝粉(Al_2O_3)表面的吸附后发现:(1)MAPO和TEA在Al_2O_3表面的吸附能远大于在HMX晶体表面的吸附能;(2)TEA对HMX晶体表面的吸附能高于MAPO,可以判定在该体系下TEA作为HMX键合剂效果优于MAPO。数值模拟结果同实验基本吻合;(3)数值模拟结果表明,随着温度升高,界面吸附能力先增后减。
To select bonding agent for HMX and aluminum powder in solid propellant from interface adsorption, molecular dynamics （MD） methodology and COMPASS force field were adopted to simulate MAPO and TEA adsorbed on the surface of HMX and Al2O3 crystal at different temperature. Results showed that： （1） The adsorption energies of MAPO and TEA on the surface of Al2O3 were far more than on the surface of HMX crystal; （2）The adsorption energies of TEA on the surface of HMX were more than MAPO; conclude that TEA was better than MAPO as a bonding agent for HMX, in good agreement with experiment data; （3）Adsorption energies were firstly increased but then decreased with the enhancement of temperature gradually.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2008年第8期1011-1014,共4页
Computers and Applied Chemistry
