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叠氮含能化合物在提高推进剂能量、改善燃烧性能、降低特征信号等方面优势明显,研究叠氮增塑剂与GAP的相容性可以促进叠氮含能化合物在推进剂中的应用。对6种叠氮含能化合物的生成热、玻璃化转变温度等进行了计算分析,探讨了它们作为含能增塑剂的使用性能。通过分子动力学模拟,发现6种叠氮化合物对内聚能密度和溶解度参数的贡献以范德华作用力为主,其贡献值约为静电力贡献值的1.0~3.0倍。计算得到的目标叠氮化合物的溶解度参数与分子结构中的极性基团存在一定的正相关性,即极性基团含量越高,溶解度参数值越大。模拟模型中N100在GAP中的混溶均匀性都没有IPDI和MDI好,但GAP/N100、GAP/IPDI、GAP/MDI的溶解度参数均与纯GAP的相近。叠氮增塑剂DEGBAA与GAP、GAP/N100、GAP/IPDI、GAP/MDI之间的互溶性较理想,PEAA和TMNTA次之。DEGBAA的Tg和黏度都较低,更适合作GAP基推进剂的含能增塑剂。
Azide energetic compounds have obvious advantages in improving propellant energy, improving combustion performance and reducing characteristic signals. Studying the compatibility of azide plasticizers with GAP can promote the application of azide-containing compounds in propellants. The heat of formation and the glass transition temperature of six kinds of azide-containing compounds were calculated and analyzed, and their usability as energy-containing plasticizers was discussed. Through molecular dynamics simulation, it is found that the contributions of six azide compounds to the cohesive energy density and solubility parameters are dominated by van der Waals forces, and their contributions are about 1.0-3.0 times the contributions of electrostatic forces. The calculated solubility parameter of the target azide has a certain positive correlation with the polar groups in the molecular structure. That is, the higher the polar group content, the larger the solubility parameter value. The solubility homogeneity of N100 in GAP was not good in IPDI and MDI in the simulation model, but the solubility parameters of GAP / N100, GAP / IPDI and GAP / MDI were similar to that of pure GAP. The compatibility of DEGBAA with GAP, GAP / N100, GAP / IPDI and GAP / MDI was better than PEAA and TMNTA. DEGBAA has a low Tg and viscosity and is more suitable as a plasticizer for GAP-based propellants.