GAP/Al复合体系界面相互作用的分子动力学模拟研究  

Dynamic simulation on the interfacial interaction between GAP matrix and Al filler

作　　者：刘春[1] 赵昱[1] 谢五喜[1] 刘运飞[1] 黄海涛[1] 张伟[1] 张晓宏[1] 

机构地区：[1]西安近代化学研究所,西安710065

出　　处：《化工新型材料》2018年第2期186-189,共4页New Chemical Materials

基　　金：燃烧与爆炸技术重点实验室基金(9140C350319140C35161)

摘　　要：采用分子动力学模拟研究了GAP/Al(111)和GAP/Al(200)复合体系界面相互作用及作用机理。GAP与Al(111)晶面的结合能为753.00kcal/mol,高于GAP/Al(200)体系(710.67kcal/mol),GAP与Al的界面粘结作用主要归因于GAP的叠氮侧基与Al原子间强范德华力以及GAP中的H原子与金属Al原子的强氢键相互作用。Molecular dynamic simulation was performed to investigate the interaction mechanism between glycidyl azide polymer（GAP）matrix and aluminum（Al）filler.From MD results,it was found that the binding energy between GAP and Al（111）crystalline surface was 753.00 kcal/mol,stronger than GAP/Al（200）composite system（710.67 kcal/mol）,The radial distribution function analysis showed that the interfacial bonding of GAP and AI largely attributed to van der Waals interaction between azide groups of GAP molecules and Al atoms,in the meanwhile,hydrogen bond interaction between H atoms of GAP molecules and Al.

关 键 词：GAP推进剂 分子动力学模拟 结合能 径向分布函数 力学性能 

分 类 号：TB33[一般工业技术—材料科学与工程] V512[航空宇航科学与技术—航空宇航推进理论与工程]