摘要通过经典分子动力学（MD）方法模拟不同温度下纯RDX的性质。随着温度的升高，引发键N-NO2最大键长逐渐变大，键连双原子作用能逐渐减小，与其感度随温度的升高逐渐变大的事实相符，所以此时引发键最大键长和键连双原子作用能可以作为感度的评价标准，还模拟了常温常压下RDX/PE、RDX/GLY二组分体系，并与纯RDX比较。发现高聚物的引入能够显著改善力学性能，刚性明显减小，延展性、塑性、韧性显著提高。但钝感作用并非是由于改变RDX分子的电子结构，该作用需要综合多方面影响因素。63841

毕业论文关键词   RDX高聚物粘结炸药 感度 力学性能 分子动力学模拟

毕业设计说明书（论文）外文摘要

Abstract The properties of pure RDX were simulated by classical molecular dynamics (MD) method at different temperatures. It is found that with temperatures increasing, the maximum bond length of the trigger bond N-NO2 increases and the interaction energy between N atoms of the trigger bond decreases, which is consistant with the fact that sensitivity increases as the temperature increasing. Under certain condition, the maximum bond length and the interaction energy between two atoms of N-N of the trigger bond N-NO2 can be used to evaluated the sensitivity. At normal temperature and pressure, two component systems RDX/PE、RDX/GLY were simulated and compared with pure RDX. Adding polymers can improve the mechanical properties observably, rigidity reducing significantly, ductility、plasticity and tenacity increasing notably. However, the insensitive action does not come true by changing the electronic structure of RDX. Comprehensive multifaceted impact factors must be seen.

Key Words  RDX, polymer bonded explosive, sensitivity, mechanical properties, molecular dynamics simulation

目录

1绪论 1

1.1研究背景及意义 1

1.2炸药以及高聚物粘结炸药发展简述 1

1.3推进剂的基本理论及发展前景 1

1.4研究方法 1

1.4.1计算机模拟方法 1

1.4.2分子计算模拟方法 1

1.4.3分子动力学模拟(molecular dynamics simulation) 1

1.4.4力学性能分析方法 1

2纯RDX晶体的MD模拟与性能分析 1

2.1引言 1

2.2 (100)切面的模型构建和MD模拟 1

2.3力场选择和平衡判别 1

2.3.1力场选择 1

2.3.2体系平衡判别 1

2.4结果与讨论 1

2.4.1力学性能 1

2.4.2体系中N-NO2引发键的变化 1

2.4.3引发键键连双原子作用能 1

2.4.4内聚能密度(CED) 1

2.5本章小结 1

3 RDX基高聚物粘结炸药(PBX)MD模拟 1

3.1引言 1

3.2模型构建和MD模拟 1

3.2.1模型构建 1

3.2.2 MD模拟 1

3.3体系平衡判别 1

3.4结果与讨论