新型含能粘合剂羟烷基纤维素醚硝酸酯分子设计及合成

Molecular Design and Synthesis of Hydroxyalkyl Cellulose Ether Nitrate as Novel Energetic Adhesive

为探索羟烷基纤维素醚硝酸酯的结构与性能关系,借助Materials Studio软件中的Synthia模块模拟了摩尔取代度(MS)为1的羟乙基纤维素醚硝酸酯(NHEC)、羟丙基纤维素醚硝酸酯(NHPC)和二羟丙氧纤维素醚硝酸酯(NGEC)的结构,并预测了它们的含氮量、玻璃化转变温度和杨氏模量。实验合成了相应的MS=1的纤维素醚及其最大含氮量的硝化产物,并确定了合适的反应条件:硝化体系HNO3与有机溶剂质量比为50∶50,纤维素醚与硝化体系质量预比为1∶50,反应温度22℃,反应时间30 min。通过元素分析、拉伸和动态力学测试方法测定了产物的相关性能,发现Synthia估算的含氮量、玻璃化转变温度、杨氏模量性能数据与实测结果有偏差,尤其在对杨氏模量的预测上偏差较大,但其模拟的性能变化趋势E0(NGEC)>E0(NHPC)>E0(NHEC)与实际一致,表明Synthia模块对本体系的性能估算属定性预测。

In order to explore the relationship between structure and properties of bydroxyalkyl cellulose ether nitrate, molecular structures of nitrate ester of hydroxylethyl cellulose ether （NHEC） ,nitrate ester of hydroxylpropyl cellulose （NHPC） and nitrate ester of cellulose glycerol ether （NGEC） with molar substitution （MS） of 1 were simulated by using Synthia module of Materials Studio,and their performances of nitrogen content, glass transition temperature and Young＇s modulus were predicted. The titled etherified products with MS of 1 and nitrates with maximum nitrification degree were synthesized,and the conditions of synthesis were determined. The mass ratio of HNO3 to organic solvent is 50 to 50 in nitrification system, and the mass ratio of cellulose ether to nitrification system is 1 to 50,and the reaction temperature and time are 22 ℃ and 30 min respectively. Some relevant properties of the products were measured by elemental analysis, tensile test and dynamic mechanical thermal analysis. Although there are some deviation between the results estimated by Synthia and the measured besides the larger error on the prediction of Young＇s modulus, the results show that performances trends E0（NGEC）〉E0（NHPC）〉E0（NHEC） predicted by Synthia module have agreements with experiments. It indicates that the molecular simulation by Synthia module is qualitative in analysis of the system.