火炸药学报2017，Vol.40Issue(6)：66-72,7.DOI:10.14077/j.issn.1007-7812.2017.06.011
CL-20/MDNI混合炸药分子间作用的分子动力学
Molecular Dynamics Study on Intermolecular Interaction of CL-20/MDNI Composite Explosive
摘要
Abstract
To research the intermolecular interactions of composite explosives and determine the mechanical properties and mixing mass ratio with the best safety of two components from the molecular level ,the molecular dynamics (MD) method and density fuctional theory were employed to simulate the main growth faces of 2 ,4 ,6 ,8 , 10 ,12-hexanitrohexaazaisowurtzitane ( ε-CL-20 ) and the binding energy , mechanical properties and radial distribution functions (RDF ) of composite explosives composed of CL-20 and 1-methyl-4 ,5-dinitro-1H-imidazole (MDNI) under different mass ratios .Theoretical detonation performance was calculated .The results show that when the mass fraction of CL-20 is 60% - 65% , the binding energies of CL-20/MDNI are maximum , the compatibility and stability of two components are best .The intermolecular interactions between (101) face of CL-20 and MDNI are strongest .The values of bulk modulus (K) ,shear modulus (G) and tensile modulus (E) ,CL-20/MDNI with the mass ratio of 65 : 35 composite explosives are minimum and the value of K/G is maximum ,and the mechanical properties of composite explosives are the best .The intermolecular interactions are mainly hydrogen bonds formed between H atoms in CL-20 (or MDNI) molecules and O atoms in MDNI (or CL-20) molecules .The electron density topological analysis further proves that there is hydrogen bond between CL-20 and MDNI .When the mass fraction of CL-20 is 65% ,the theoretical detonation velocity and detonation pressure are 8382 m/s and 31 .87 GPa ,respectively .关键词
混合炸药/CL-20/MDNI/分子间相互作用/力学性质/分子动力学/分子中原子理论Key words
composite explosive/CL-20/MDNI/intermolecular interaction/mechanical properties/molecular dy-namics/atoms theory in molecules分类
军事科技引用本文复制引用
武春磊,成泓进,苟瑞君,贾宏云,张树海..CL-20/MDNI混合炸药分子间作用的分子动力学[J].火炸药学报,2017,40(6):66-72,7.基金项目
应用物理化学国家级重点实验室基金资助 （）
