火炸药学报2009，Vol.32Issue(3)：46-49,4.
硝化甘油与高分子黏合剂混合体系相互作用的理论研究
Theoretical Studies of Interreaction of Complex System Nitroglycerin-Polymer Binder
摘要
Abstract
Geometrical structures of the supermolecular systems of nitroglycerin (NG) with polyethylene glycol (PEG), hydroyl-terminated polybutadiene (HTPB), glycidyl azide polymer (GAP), poly (3-azidomethyl)-3-methyl-oxetane (AMMO) and poly (3,3-bis (azidomethyl)-oxetane) (BAMO) were optimized by the semiempirical molecular orbital theory PM3 method. Binding energies, after corrections for dispersion energies, were approximately obtained. The binding energies of five complex systems are-49kJ/mol to-60kJ/mol as polymerization degree n=4. When the polymerization degree increases, with the exception of NG with GAP and BAMO, the strengths of the intermolecular interactions of complex systems increase. In the complexes, the shortest intermolecular contacting distances between two submolecules of the complexes are 0. 270nm to 0. 340 nm.关键词
物理化学/硝化甘油/高分子黏结剂/分子间相互作用/MO-PM3法Key words
physical chemistry/nitroglycerin/polymer binders/molecular interaction/MO-PM3 method分类
军事科技引用本文复制引用
范晓薇,居学海,孙小巧,肖鹤鸣..硝化甘油与高分子黏合剂混合体系相互作用的理论研究[J].火炸药学报,2009,32(3):46-49,4.基金项目
国防973项目子课题(61337) （61337）
