【摘 要】
：
本文设计了富铝1,1-diamino-2,2-dinitroethylene (Al-FOX-7)晶体,用居正则蒙特卡罗法(GCMC),NVT+NPT-分子动力学法(MD),GGA-PBE-密度泛函理论(DFT)研究了该高能密度材料.结
【出 处】
：
第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
本文设计了富铝1,1-diamino-2,2-dinitroethylene (Al-FOX-7)晶体,用居正则蒙特卡罗法(GCMC),NVT+NPT-分子动力学法(MD),GGA-PBE-密度泛函理论(DFT)研究了该高能密度材料.结果表明:Al破坏了FOX-7的官能团间的氢键并形成新的Al-H和Al-O键,他们的原子容量x影响了Al-FOX-7晶体的表层电子状态,摩擦敏感度,爆炸特性cj,当x=4时,该晶体具有最高的摩擦敏感度和爆炸特性cj,是FOX-7晶体的1.5倍.
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