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丁三醇三硝酸酯与高分子黏合剂的相互作用 认领 被引量:2

Interactions between BTTN and Polymer Binders
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摘要 运用半经验分子轨道理论PM 3方法计算丁三醇三硝酸酯(BTTN)分别与聚乙二醇(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(AMM O)和3,3-双(叠氮甲基)环氧丁烷聚合物(BAM O)等高分子黏合剂所形成的混合体系模型物,求得稳定几何构型。由色散能校正电子相关,求得其结合能。计算结果表明,高分子黏合剂HTPB、AMM O与BTTN的结合能(绝对值)随着高分子聚合度的增加而增大,而BAM O、GAP、PEG与BTTN间的结合能呈不同规律。GAP、AMM O和BAM O与BTTN的结合能略大于HTPB和PEG。 The supermolecular systems of 1,2,4-butanetriol trinitrate (BTTN) 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 calculated by semiempirical molecular orbital theory PM3 method. Geometrical structures were optimized. Binding energies were approximately obtained with dispersion energies being corrected. Binding energies (absolute value) of BTTN with HTPB and AMMO increase as the molecular chain of polymers increase. However, there is a difference from the above rule of binding energies of BTTN with BAMO, GAP, PEG with increasing the molecular chain. Meanwhile, binding energies of BTTN with GAP, AMMO and BAMO are slightly larger than those of BTTN with two other polymer binders (PEG and HTPB).
作者 孙小巧 范晓薇 居学海 肖鹤鸣 SUN Xiao-qiao, FAN Xiao-wei, JU Xue-hai, XIAO He-ming (Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China)
出处 《火炸药学报》 CAS CSCD 2007年第3期 1-4,共4页 Chinese Journal of Explosives & Propellants
基金 国家973项目子课题
关键词 量子化学 丁三醇三硝酸酯 高分子黏合剂 分子间相互作用 结合能 quantum chemistry 1,2,4-butanetriol trinitrate polymer binder intermolecular interaction binding energy
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