PETN基高聚物粘结炸药（PBX）配方设计的理论计算研究
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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。
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 theore
tical criterion
A 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.
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。
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 theore
tical criterion
A 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.
引文
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9 Cumming A S, Leiper G A, Robson E. Molecular Modeling as a Tool to Aid the Design of Polymer Bonded Explosives[A]. 24th International Annual Conference of ICT [C], Karlsruhe, Germany: 1993
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12 李金山，肖鹤鸣，董海山．TATB与二氟甲烷以及聚偏氟乙烯的分子间相互作用．化学学报．2001，59(5)：653-658
13 LI Jin-Shan, XIAO He-Ming. A study on the intermolecular interaction of energetic system—mixtures containing-CNO_2 and -NH_2 groups. Propellants, Exp]osives, Pyrotechnics. 2000, 25: 26-30
14 李金山，肖鹤鸣，董海山．PBX量子化学研究—TATB与甲烷、聚乙烯分子间的相互作用．爆炸与冲击．2000，20：221-227
15 XIAO He-Ming, LI Jin-Shan, DONG Hai-Shan. A quantum-chemical study of PBX: intermolecular interaction of TATB with CH_2F_2 and with linear fluorine-containing polymers. J. Phys. Org. Chem.. 2001, 14: 644-649
16 李金山，肖鹤鸣．叠氮化氢二聚体的分子间相互作用，物理化学学报，2000，16(1)：36-40
17 LI Jin-Shan, XIAO He-Ming, DONG Hai-Shan. A theoretical study on the intermolecular interaction of energetic system—Nitromethane dimer.
Chinese J. Chem.. 2000, 18(6): 815-819
18 肖鹤鸣，李金山，董海山．高能体系分子间相互作用研究—含-NNO_2和-NH_2混合物，化学学报，2000，58(3)：297-302
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21 王大喜，李树森，肖鹤鸣，化学学报，1992，50，335
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23 Boys S F, Bernadi F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 1970, 19: 533-566
24 Duquette G, Ellis T H, Scoles G, Watts R O. An intermolecular potertial for (NH_3)_2. J. Chem. Phys. 1978, 68: 2544-2549
25 Dacre P D. The interaction of a water molecule with an ion at a distance.. J. Chem. Phys., 1984, 80: 5677-5683
26 Bachrach S M, Streitwieser A Jr. Electron density supersition errors in ethynyllithium. J. Am. Chem. Soc. 1948, 106: 2283-2287
27 Klopper W, Kutzelnigg W. Moller-Plesset calculations taking care of the correlation cusp. Chem. Phys. Lett. 1986, 134: 17-22
28 Szalewicz K, Cole S, Kolos W, Bartlett R J. A theoretical study of the water dimer interaction. J. Chem. Phys. 1988, 89: 3662-3673
29 P. Hobza, R. Zahradnik, Intermolecular interactions between medium-sized systems, nonempirical and empirical calculations of interaction energies: successes and failures. Chem. Rev. 1988, 88, 871-897
30 Mayer I, Surjan P R. Improved intermolecular SCF theory and the BSSE problem. Inter. J. Quantum Chem., 1989, 36: 225-240
31 Scheiner S. Ab initio studies of hydrogen bonding. Ed. Maksic Z B Theoretic Models of Chemical Bonding. Berlin: Springer-Verlag, 1991, 173-227
32 Yoon B J, Jhon M S. Ab initio potential function of flexible water-water interaction. Chem. Phys. Lett. 1991, 178: 253-258
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