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首页> 外文期刊>Journal of theoretical & computational chemistry >Density functional theory study of the energy transfer rates, molecular size, and atomization energies of some secondary explosive molecules
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Density functional theory study of the energy transfer rates, molecular size, and atomization energies of some secondary explosive molecules

机译：密度泛函理论研究某些次生爆炸分子的能量转移速率，分子大小和雾化能

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In this paper, we suggested a theoretical relationship between the property of molecular atomization energy and energy transfer rate in explosive detonation. According to the theory of Dlott and Fayer (J Chem Phys 92(6): 3798, 1990) some explosives are stable molecules with large energy barriers to chemical reaction in shock or impact initiation, so, a sizable amount of phonon energy must be converted to the molecular internal higher vibrations by multiphonon up pumping. To investigate the relationship between atomization energies and energy transfer rate, the number of doorway modes of explosives is estimated by their theory in which the rate is proportional to the number of normal mode vibrations. We evaluated frequencies of normal mode vibrations of TNB, TNAP, TNA, DATB, TATB, 2,4,6-trinitro-benzylalcohol (C7H5N3O7), and TNR 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 linearly correlation to the atomization energies also calculated by means of DFT at the B3P86/6-31G(d, p) level. Besides, we studied the relation between the number of atoms and atomization energies for these molecules, and confirmed that for those secondary explosives molecules with similar molecular structure and similar molecular weight, the correlation between the atomization energy and the number of doorway modes is higher. This relationship is beneficial to the understanding of the property of explosive in detonation.
机译：本文提出了爆炸过程中分子雾化能量的性质与能量传递速率之间的理论关系。根据Dlott和Fayer（J Chem Phys 92（6）：3798，1990）的理论，一些炸药是稳定的分子，在冲击或撞击引发时对化学反应具有较大的能垒，因此必须转换大量的声子能通过多声子向上泵浦使分子内部产生更高的振动。为了研究雾化能量与能量传递速率之间的关系，根据炸药的门道模式数与理论模式振动数成正比，根据其理论估算了该模式。我们通过密度泛函理论（DFT）在B3P86 / 6-31G（）上评估了TNB，TNAP，TNA，DATB，TATB，2,4,6-三硝基苄基醇（C7H5N3O7）和TNR的正模振动频率d，p）级。发现门道模式的数量与通过B3P86 / 6-31G（d，p）水平的DFT计算得出的雾化能量呈线性关系。此外，我们研究了这些分子的原子数与雾化能之间的关系，并确认对于那些具有相似分子结构和相似分子量的二次炸药分子，雾化能与门道数之间的相关性更高。这种关系有利于理解爆炸物在爆炸中的性质。

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