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Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules
Su-hong Ge¤1,2, Xin-lu Cheng2, Zheng-lai Liu1, Xiang-dong Yang2, Fang-fang Dong2
1.Department of Physics, Hexi University, Zhangye 734000, China;2.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract:
An assumptive theoretical relationship is suggested to describe the property of molecular atomization energy and energy transfer rate in the initiation of explosions. To investigate the relationship between atomization energy and energy transfer rate, the number of doorway modes of explosives is estimated by the theory of Dlott and Fayer in which the rate is proportional to the number of normal mode vibrations. It was evaluated frequencies of normal mode vibrations of eight molecules by means of density functional theory (DFT) at the b3p86/6-31G(d,p) level. It is found that the number of doorway modes shows a linear correlation to the atomization energies of the molecules, which were also calculated by means of the same method. A mechanism of this correlation is discussed. It is also noted that in those explosives with similar molecular structure and molecular weight, the correlation between the atomization energy and the number of doorway modes is higher.
Key words:  Secondary explosive, Atomization energy, Normal mode vibration, Doorway region
FundProject:
Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules
葛素红¤1,2, 程新路2, 刘振来1, 杨向东2, 董芳芳2
1.河西学院物理系,张掖734000;2.四川大学原子与分子物理研究所,成都610065
摘要:
运用密度泛函理论的b3p86/6-31G (d,p)方法计算三硝基芳香族分子苦味酸、TBN、TNT、TATNB、2,4,6-三硝基-间甲酚、2,4,6-三硝基-苯甲醛、2,4,6-三硝基-苯甲醛肟和2,4,6-三硝基-o-三苯酚的红外振动频率以及它们的原子化能. 计算并讨论了这些炸药分子的能量迁移率与原子化能的相关性,发现能量迁移率与原子化能有较好的线性相关性. 在具有十分相近结构和相近分子量的炸药分子之间,这种相关性要更好一些.
关键词:  二级炸药,原子化能,正则振动模式,门区域
DOI:10.1088/1674-0068/21/03/250-254
分类号: