三乙二醇二硝酸酯与高分子黏结剂在混合体系中的分子间相互作用

用分子轨道(MO)方法在PM3水平上研究三乙二醇二硝酸酯(TEGDN)分别与环氧乙烷/四氢呋喃共聚醚(PET)、聚乙二醇(PEG)、端羟基聚丁二烯(HTPB)、缩水甘油叠氮基聚醚(GAP)、3-叠氮甲基-3-甲基环氧丁烷聚合物(AMMO)和3,3-双(叠氮甲基)环氧丁烷聚合物(BAMO)6种高分子黏结剂所形成的混合体系模型物,求得稳定几何构型。经色散能校正计算,近似求得其相互作用能(ΔE)。整体上讲,AMMO和BAMO与TEGDN的相互作用能大于其他4种高分子黏结剂。其结果为TEGDN与高分子黏结剂之间的相容性研究提供基础数据和理论指导。

Intermolecular Interaction Between Triethylene Glycol Dinitrate and Polymer Binders in the Mixed Systems

The semiempirical molecular orbital theory PM3 method was used to study the mixed system model of triethylene glycol dinitrate(TEGDN) with 6 polymer binders of poly(ethylene oxide/tetrahydrofuran)(PET), polyethylene glycol(PEG), hydroxy-terminated polybutadiene(HTPB), glycidyl azide polymer(GAP), poly(3-azidomethyl)-3-methyl-oxetane(AMMO), poly3,3-bis (azidomethyl)-oxetane(BAMO) respectively. The steady geometrical structures were obtained. Binding energies(or interaction energies) were approximately obtained after corrections for dispersion energies. As a whole, the binding energies of TEGDN with AMMO and BAMO are slightly larger than those of TEGDN with the other four polymer binders. These results provide the basic data and the theoretical guidance for the study of the compatibility between TEGDN and polymer binders.