Su-hong Ge¤, Xin-lu Cheng, Zheng-lai Liu, Xiang-dong Yang, Fang-fang Dong. Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 250-254. doi: 10.1088/1674-0068/21/03/250-254
Citation: Su-hong Ge¤, Xin-lu Cheng, Zheng-lai Liu, Xiang-dong Yang, Fang-fang Dong. Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 250-254. doi: 10.1088/1674-0068/21/03/250-254

Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules

doi: 10.1088/1674-0068/21/03/250-254
Funds:  This work was supported by the National Natural Science Foundation of China (No.10676025) and the Research Fund of the Education Bureau of Gansu Province of China (No.3ZS061-A25-029).
  • Received Date: 2007-08-19
  • Rev Recd Date: 2007-10-17
  • 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.
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Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules

doi: 10.1088/1674-0068/21/03/250-254
Funds:  This work was supported by the National Natural Science Foundation of China (No.10676025) and the Research Fund of the Education Bureau of Gansu Province of China (No.3ZS061-A25-029).

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.

Su-hong Ge¤, Xin-lu Cheng, Zheng-lai Liu, Xiang-dong Yang, Fang-fang Dong. Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 250-254. doi: 10.1088/1674-0068/21/03/250-254
Citation: Su-hong Ge¤, Xin-lu Cheng, Zheng-lai Liu, Xiang-dong Yang, Fang-fang Dong. Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 250-254. doi: 10.1088/1674-0068/21/03/250-254

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