关键词: 兵器科学与技术, 分子动力学模拟, 硝化纤维素, 硝化甘油, 回转半径, 径向分布函数

Abstract:

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.

Key words: ordnance science and technology, molecular dynamics simulation, nitrocellulose, nitroglycerine, radius of gyration, radial distribution function