多硝基化合物安全性评价方法研究

摘要多硝基化合物的安全性评价方法包括实验类方法和理论类方法。实验类方法主要用感度做衡量指标，主要测定实用感度。理论类方法包括量子化学方法和分子模拟方法。量子化学的计算方法包括第一性原理和半经验分子轨道法；分子模拟方法包括分子动力学和蒙特卡洛方法。63763

运用理论的方法对多硝基化合物的结构进行研究，得到结构与感度的关系。多硝基化合物选取了两种类型，一类是芳香烃类，包括TNT、HNS、TATB，一类是硝铵类化合物，包括RDX、HMX、CL-20。通过以上化合物的研究，得到判断结构和感度关系判据，包括，硝基电荷、键离解能、键级、氨基、氢键、-堆积结构、晶体结构。

毕业论文关键词多硝基化合物量子化学计算方法分子模拟方法结构和感度

毕业设计说明书（论文）外文摘要

Title Safety Evaluation Method Research About PolyNitro Compound

Abstract There are two methods for the safety evaluation of polynitro compound: experimental and theoretical method. Sensitivity is used as measures in experimental method, with practical sensitivity being the main determination factor. The theoretical method includes methods of quantum chemistry and molecular simulation. Quantum chemistry methods involve the first principle and semi-empirical molecular orbital method; Molecular simulation methods include molecular dynamics method and Monte Carlo method.

By studying the structure of polynitro compound with theoretical method, we can know something about the relationships between the structure and the sensitivity. Two types of Compounds were selected. One is the aromatic hydrocarbons, including TNT, HNS, TATB. The other kind is ammonium nitrate compounds, including RDX, HMX, CL - 20. Through the above research, criterions about the relationships between the structure and sensitivity could be obtained. The criterions include nitro electric charge, bond dissociation energy, amino, hydrogen bond, bond order and qualitative - piled structure, crystal structure.

Keywords polynitro compounds quantum chemical method molecular simulation method structure and sensitivity

1 引言 1

1.1 研究背景 1

1.2 研究意义 1

1.3 研究方法 2

2 炸药安全性评价方法 3

2.1 炸药安全性基本原理 3

2.2 安全性检测与评估方法 3

2.2.1 实验方法 3

2.2.2 理论方法 4

2.2.3 总结 6

3 多硝基化合物结构与感度的关系 7

3.1 芳香烃类多硝基化合物 7

3.1.1 TNT 7

3.1.2 HNS 9

3.1.3 TATB 11

3.2 硝铵类化合物 13

3.2.1 RDX 13

3.2.2 HMX 14

3.2.3 CL-20 14

3.3 钝感多硝基化合物 15

3.1.1 LLM-105 多硝基化合物安全性评价方法研究:http://www.751com.cn/huaxue/lunwen_70484.html