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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Thermal Decomposition of Solid Cyclotrimethylene Trinitramine
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Thermal Decomposition of Solid Cyclotrimethylene Trinitramine

机译：固体环三亚甲基三硝胺的热分解

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In this paper, we show how a traditional solid-state chemistry approach, applied to the essentially molecular problem of the energetic barrier for decomposition, gives qualtiatively new reuslts and, in fact, brings very new perspectives in the detonation initiation theory development at large. Quantum-chemical simulations of the thermal decomposition of solid cyclotrimethylene trinitramine (RDX) by means of the Hartree-Fock method combined with the cluster and periodic models are performed. We found that the dissociation of the RDX molecular in the bulk crystal is characterized by the different energetic barriers for cleavage of N-NO_2 bonds, unlike the gas-phase molecule, where all three of the energies are equal. It is also shown that a rupture of the N-NO_2 chemical bond requires less energy for an isolated molecule than for a molecule alced in the bulk of the solid. The situation changes if the molecule is close to the free surface of the crystal. In this case, less energy is required to break the bond than for a bulk molecule. Mechanisms of solid RDX decomposition, the relevant experimental data, and possible applications of the results obtained are discussed in great detail. We also discuss how the conclusion obtained can seve for the better understanding of the well-known mechanism of pore collapse, of different sensitivities to detonation initiation of porous, solid, perfect, and defective explosives, and other processes that take palce in hot spots. The mechanisms of the thermal decomposition of solid energetic materials are discussed with the illustrating example of RDX.
机译：在本文中，我们展示了如何将传统的固态化学方法应用于本质上的能量分解障碍分子问题，从而定性地重新提出新要求，并且实际上为整个爆炸引发理论的发展带来新的观点。利用Hartree-Fock方法结合簇和周期模型对固体环三亚甲基三硝胺（RDX）的热分解进行了量子化学模拟。我们发现，RDX分子在块状晶体中的解离具有不同的高能垒，用于裂解N-NO_2键，这与气相分子不同，后者的所有三个能量均相等。还显示出，N-NO_2化学键的断裂对于分离的分子比在固体主体中衍生的分子需要更少的能量。如果分子靠近晶体的自由表面，情况就会改变。在这种情况下，与主体分子相比，断裂键所需的能量更少。详细讨论了固体RDX分解的机理，相关实验数据以及所得结果的可能应用。我们还讨论了如何得出结论，以便更好地理解众所周知的孔塌陷机制，对多孔，固体，理想和有缺陷的炸药的爆炸起爆的敏感性以及在热点中发生的其他过程。固体含能材料的热分解机理通过RDX的示例进行了讨论。

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