摘要
为了明确氧化镁在含镁烟火药中作为安定剂的作用机理,对镁/水反应和氧化镁/水反应的竞争机理进行了研究。采用密度泛函B3LYP/6-311++G(d,p)方法优化反应路径中各驻点的几何构型,分析其电子结构并计算振动频率,确定过渡态和中间体,得到两种反应的反应势能曲线。对比发现氧化镁与水会先发生反应,在长贮中起到保护镁粉的作用。
In order to determine the mechanism of magnesia used as stabilizing agent in pyrotechnic composition containing magnesium powder, magnesium/water reaction and magnesia/water reaction mechanism were investigated theoretically. The optimized geometries and frequencies of the stationary points of two reactions were calculated at B3 LYP/6-311＋＋G（d,p） level. The transition state and intermediate were confirmed, the potential energy curves of two reactions were also obtained. It is shown that magnesia will react with water firstly, so the magnesium would be protected during storage.
出处
《火工品》
CSCD
北大核心
2017年第5期31-35,共5页
Initiators & Pyrotechnics
基金
江苏省研究生培养创新工程项目(SJLX15_0145)
关键词
烟火
镁/水反应
氧化镁/水反应
贮存
量子化学
密度泛函方法
Pyrotechnics
Magnesium/water reaction
Magnesia/water reaction
Storage
Quantum chemistry
Density functional method
