超平二维层状稠环单质炸药的设计、合成与性能研究

Insensitive high explosive has great strategic value for national defense security. How to balance the inherent contradiction between energy and safety then obtain high-performance explosives with high energy and insensitivity has long been a major challenge in the field of energetic materials in the past fifty years. In order to alleviate this contradiction, the project proposes to achieve the well balance between energy and safety by combining the molecular and crystal levels. The trategy is as follow: at the molecular level, the intrinsic stability of the molecule is improved by using fused-ring systems with nitrogen heteroatoms, and the energy level of the explosive is improved by using high nitrogen and oxygen-rich components; at the crystal level, the safety of the explosive is improved by using ultra-flat 2D plane structure, so as to achieve high energy and low sensitivity on the whole. The specific method is to design a series of explosive molecules with ultra-flat two-dimensional layered structure by using Parent fused rings, suitable energetic modification groups and supramolecular synthons, then screen out possible target molecules by modern computer-aided technology, and then carry out the synthesis of target explosives by modern organic synthesis technology. On this basis, the energy and safety of the target material are investigated, and the structure-activity relationship between structure-energy-safety is studied. Successful development of this research may lead to the discovery of low-sensitive high explosive with excellent performance, and promote the upgrading of national weapons and equipment.

高能钝感单质炸药对于国防安全具有重大战略价值。如何平衡能量与安全性之间的内在矛盾，进而获得性能优异的高能钝感单质炸药是近半个世纪以来含能材料领域面临的重大挑战。为了缓解这一矛盾，本项目提出从分子和晶体两个层面来协调平衡能量与安全性。具体策略是：分子层面上，利用氮杂稠环结构提高分子的内在稳定性，采用高氮富氧组分提高炸药的能量水平；晶体层面上，利用超平的二维层状结构提高炸药的安全性，从而在整体上达到既高能又低感的效果。具体方法是，首先利用稠环母体、合适的含能修饰基团及超分子合成子设计一系列具有超平二维层状结构的炸药分子，然后利用现代计算机辅助手段筛选得到可能的目标分子，进一步采用现代有机合成技术开展目标炸药的合成。在此基础上，研究目标物质的能量与安全性，获得结构-能量-安全性之间的构效关系。这项研究工作的顺利开展将可能开发出性能优异的高能低感单质炸药，促进我国武器装备的换代升级。

兼具高能量密度和高安全性的单质炸药是现代高技术武器追求的目标，如何设计高能钝感的单质炸药是含能材料研究的核心问题。为了解决这一问题，本项目提出从分子和晶体两个层面来考虑单质炸药的构建，并依托氧化三嗪稠环结构，设计并合成了多种具有超平二维层状堆积结构的高能钝感单质炸药分子，深入研究了该类炸药材料的降感机制。在此基础上，我们进一步发展了二维层状的含能离子盐、类层状结构的金属基含能材料，厘清了两类材料内在稳定机制。上述研究成果将为未来性能优.异的高能低感单质炸药的开发奠定了坚实的基础，促进我国武器装备的换代升级。