PETN基高聚物粘结炸药（PBX）配方设计的理论计算研究

【作者】 詹炜；

【导师】 肖鹤鸣；

【作者基本信息】 南京理工大学 ， 物理化学， 2004， 硕士

【摘要】 季戊四醇四硝酸酯(即太安，PETN)是一种爆炸性能优良的高能炸药，也是高聚物粘结炸药(PBX)中重要的基炸药。 用量子化学自洽场分子轨道(SCF-MO)PM3、AM1方法和分子力学(MM)PCFF力场，COMPASS力场，对典型炸药PETN与系列高聚物(PVDF、PCTFE、PTFE、PPFP、PS、PAN、PVA、AS等)构成的混合体系进行模拟计算研究。取尺寸匹配的原子簇模型，通过全优化寻找能量极小构型，获得大量包括结合能在内的超分子结构和性能参数。按“组分或基团加和法则”近似地求得系列高聚物与基炸药的结合能。发现对所研究的PETN／高聚物混合体系，在MM不同力场之间，MO不同方法之间，以及MM与MO之间，均能求得平行一致且线性相关的结合能。以结合能相对值作为优选高聚物粘结剂的理论依据，为高聚物粘结炸药(PBX)配方设计开辟了新的途径。 研究高能体系中的分子间相互作用不仅可为混合炸药配方设计奠定理论基础、提供信息，而且将推进高能材料学科的发展。更多还原

【Abstract】 Pentaerythrol Tetrainitrate (TaiAn, Petn) is a very powerful explosive with excellent explosion property, and also a principal dynamite of polymer bonded explosives (PBX) .The Self-Consistent-Field Molecular Orbital (SCF-MO)PM3, AM1 methods in quantum chemistry and molecular mechanics (MM) Pcff,Compass force field, etc, have been applied to simulating calculation on the mixed system of typical explosive (PETN) and a series of polymers(PVDF, PCTFE, PTFE, PPFP, PS, PAN, PVA, etc.). A great deal of parameters of structures and properties including combination energies for supermolecules were obtained using full geometry optimization on the basis of atomic cluster matching size model. It is suggested that the combination energies between a series of polymers and explosives can be calculated by using "component or group adding principle". It is found that there are good linear relations between combination energies calculated by different MM force fields, MO methods, and between MM force fields and MO methods. To pioneer a new way for the design of polymer-bonded explosive (PBX) formulation, we suggested that the relative values of combination energies can be considered as a theoretical criterionA study on intermolecular interaction not only provides important information design of mixed explosives, but also plays a promotive role in the development of energetic materials.更多还原