高分子与硝酸酯相互作用的模拟研究

摘要NEPE推进剂即硝酸酯增塑聚醚推进剂，集改性双基推进剂和复合推进剂的优点于一身，具有能量高和低温力学性能好的优点。聚乙二醇（PEG）作为NEPE推进剂的黏合剂，其含量（质量分数6%～8%）虽然很低，但对推进剂的力学性能却起着至关重要的作用，故其作为NEPE推进剂的黏合剂在国内外得到广泛的应用。以聚乙二醇为黏结剂，以硝酸酯即硝化甘油（NG）和丁三醇三硝酸酯（BTTN）为增塑剂，通过分子动力学（MD）可以模拟计算不同温度下PEG和硝酸酯增塑剂混合体系，获得原子水平上粒子运动的平衡运动轨迹，进而探讨混合体系各组分相互作用机理，发现混合体系各组分相互作用的本质，求得混合能和基本热力学参数。10101
关键词聚乙二醇硝化甘油丁三醇三硝酸酯相互作用分子动力学模拟
毕业设计说明书（论文）外文摘要
Title Simulation on the interaction between polymer and nitrates
Abstract
NEPE propellant i.e. nitrates plasticized polyether propellant, has the advantages of both modified double base propellant and composite propellant, with higher energy and lower temperature mechanical properties. Polyethylene glycol (PEG) as a binder of NEPE propellant，although its content is small (ca 6% to 8% by weight), but plays a vital role in the mechanical properties of the propellant, so as the binder of NEPE propellant has been widely used in the world. Polyethylene glycol(PEG) as a binder, nitroglycerin (NG) and butanetriol trinitra (BTTN) as a nitrate ester plasticizers, were simulated by molecular dynamics (MD) simulation at different temperatures for PEG 、NG and BTTN inpidually and their mixtures. The equilibrium trajectory of the simulations were used to explore the mechanism of interaction of the various components of the mixtures and find the nature of the interaction of each component of the mixed system. The mixing energy and other thermodynamic parameters were caculated.
Keywords polyethylene glycol（PEG） nitroglycerin(NG)   butanetriol trinitra(BTTN)   simulation Interaction    Molecular dynamics (MD)
目录
1绪论   1
1.1研究背景及意义   1
1.2推进剂简介   1
1.2.1推进剂发展历史   2
1.2.2国内外固体推进剂的研究   3
1.3研究方法   4
1.3.1计算机模拟方法概述   4
1.3.2分子动力学模拟（MD）及其基本原理   6
1.4分析方法   8
1.4.1内聚能密度（CED）   8
1.4.2混合能   8
1.4.3径向分布函数（RDF）   9
1.4.4氢键   9
2实验过程   9
2.1实验方案   9
2.2实验方法   9
3 PEG、BTTN和NG的MD模拟   10
3.1引言   10
3.2纯组分模型构建和MD模拟   11
3.3平衡判别与结果分析   12
3.3.1体系平衡判别   12
3.3.2结果与分析   14
3.4本章结论   15
4 PEG、BTTN和NG增塑体系的模拟   16
4.1引言   16
4.2模型构建和MD模拟   16
4.3结果与讨论   17
4.3.1体系平衡的判别   17
4.3.2内聚能密度和溶解度参数   18
4.3.3混合能   20
4.4本章小结   21
5 增塑体系氢键的探讨   22
结    论   41
致谢   42
参考文献   43 高分子与硝酸酯相互作用的模拟研究:http://www.youerw.com/huaxue/lunwen_9058.html