NC/DINAP共混体系力学性能的分子动力学模拟计算  

Molecular Dynamics Simulation on Mechanical Properties of NC/DIANP Blends

作　　者：齐晓飞[1] 张晓宏[1] 郭昕[1] 刘萌[1] 刘芳莉[1] 张军平[2] 

机构地区：[1]西安近代化学研究所,陕西西安710065 [2]西北工业大学理学院,陕西西安710072

出　　处：《火炸药学报》2013年第2期57-61,81,共6页Chinese Journal of Explosives & Propellants

摘　　要：为研究1,5-二叠氮基-3-硝基氮杂戊烷(DIANP)改善NC力学性能的效果及其作用机理,采用分子动力学模拟计算的方法,研究了NC/DIANP和NC/NG共混体系的力学性能、结合能及其分子间的径向分布函数。结果表明,DIANP降低NC刚性、增强其塑性的效果比NG更显著;且NC/DIANP共混体系的力学性能与结合能有关,结合能大的模量高,结合能小的模量低,与DIANP和NC间有强的相互作用有关。In order to study the mechanical property improvement of NC by 1,5-diazido-3-nitrazapentane（DIANP） and their interaction mechanism, the mechanical properties, binding energies and radial distribution function of pure substances, NC,NG, DIANP ,NC/DIANP and NC/NG blends were calculated by Molecular Dynamics （MD）simulation. Results show that DIANP makes the rigidity of NC molecular weaken and its plasticity enhance. This effect of DIANP to NC is better than NG. The mechanical properties（various modulus） of NC/DIANP blends have a relation to binding energies. The greater binding energy corresponds to higher mechanical modulus, which is due to a stronger interaction force between NC and NG compared with DIANP.

关 键 词：物理化学 分子动力学 NC DIANP 力学性能 结合能 径向分布函数 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O641[理学—物理化学]