NC/NG共混体系的分子动力学模拟研究

为研究复合改性双基推进剂（CMDB）基体硝化纤维素（NC）与硝化甘油（NG）之间相互作用的实质，通过构建NC纯物质以及不同质量比的NC/NG共混体系模型，并采用分子动力学模拟的方法，对NC分子链的回转半径及模型中不同原子间的径向分布函数进行了分析。结果发现：NC分子链的回转半径随温度升高而增大的趋势并不明显；而随NG分子数量增多而增大的趋势非常显著。径向分布函数分析表明，NG分子可与NC分子形成氢键而替代NC分子内的氢键，使NC分子内的相互作用力减弱，从而导致NC分子链回转半径增大.

Molecular Dynamics Simulation of NC/NG Blends

In order to explore the interaction between nitrocellulose (NC) and nitroglycerine (NG) of composite modified double base (CMDB) propellants, the radius of gyration of NC molecules and radial distribution function for different atoms of NC and NC/NG blends were calculated by using molecular dynamics simulation(MD). It was found that the radius of gyration of NC molecules was independent on the temperature, while the number of NG molecules increased greatly with temperature. Besides, according to the radial distribution function of the models, it was revealed that the H bond could be formed between NG and NC molecules instead of H bond in the individual NC molecule, which could decrease the interaction force inside NC molecules, thus increase the radius of gyration of NC.