适用于固体推进剂的ADN基高能共晶氧化剂设计及高效制备技术研究

ADN是目前有效氧含量最接近AP的绿色高能氧化剂，其在应用中面临的最大问题是吸湿性和与异氰酸酯的相容性。本项目拟采用理论计算与声共振混合先进技术相结合的手段，设计并制备适用于固体推进剂的ADN基高能共晶氧化剂，并评估其应用潜力。运用量子化学计算方法、分子动力学模拟技术，系统研究ADN分子与具有高生成焓、不吸湿特性的单质炸药DNAFO、LAX-112分子间相互作用对共晶合成子形成的影响关系、共晶分子间相互作用的形式和规律，并结合声共振混合技术制备ADN共晶的共晶形成过程研究揭示ADN共晶形成机理及共晶技术抑制ADN吸湿性机理。采用构建多目标优化模型与自适应工艺优化手段相结合的方式建立适用于声共振混合技术制备含能共晶的物料特性数据库，有效指导含能共晶高效制备。本项目的执行，将会为ADN共晶结构的理性设计提供理论指导，有望突破ADN推进剂在贮存及使用中的苛刻要求，为实现推进剂洁净燃烧提供新策略。

ADN is a green high-energy oxidant with the most effective oxygen content close to AP, and its biggest problems in application are hygroscopicity and incompatibility with isocyanate. Advanced high-energy-oxygen balanced ADN-based cocrystal oxidizer for solid propellant will be designed and prepared by combining theoretical calculation with acoustic resonance mixing method, and their potential application in solid propellant will be evaluated. The influence of the interaction between ADN molecule and DNAFO, LAX-112 molecule on the formation of cocrystal supramolecular, the form and regularity of the intermolecular interaction of ADN cocrystal will be studied by using quantum chemical calculation method and molecular dynamics simulation technology. The form and regularity of the intermolecular interaction and the formation process of ADN energetic cocrystal prepared by acoustic resonance mixing technique will be combined to reveal the formation mechanism of ADN cocrystal and the anti-hygroscopic mechanism of ADN through cocrystallization. The database of material properties suitable for preparing energetic cocrystal by acoustic resonance mixing technique will be established by combining multi-objective optimization model with adaptive process optimization method, which can effectively guide the efficient preparation of energetic cocrystal. The project will provide theoretical guidance for rational design of structure of ADN energetic cocrystal, and is expected to break through the harsh requirements of ADN propellant in storage and use, and will provide a new strategy for clean combustion of solid propellant.