Simulative Calculation of Mechanical Property, Binding Energy and Detonation Property of TATB/Fluorine-polymer PBX

作     者：马秀芳 肖继军 黄辉 居学海 李金山 肖鹤鸣 

作者机构：Institute for Computation in Molecular and Material Science Nanjing University of Science and Technology Nanjing Jiangsu 210094 China Institute of Chemical Materials China Academy of Engineering Physics Mianyang Sichuan 621900 China 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2006年第24卷第4期

页      面：473-477页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：Project supported by the Significant Fundation of China Academy of Engineering Physics (No. 2004Z0503) and the National Natural Science Foundation of China (No. 10176012) 

主　　题：polymer bonded explosive molecular dynamics mechanical property binding energy detonation property 

摘      要：Molecular dynamics （MD） method was used to simulate 1,3,5-triamino-2,4,6-trinitrobenzene （TATB） coated with fluorine containing polymers. The mechanical properties and binding energies of PBXs were obtained. It was found that when the number of chain monomers of fluorine containing polymers was the same, the elasticity of TATB/F2314 was increased more greatly than others and the binding energy of TATB/F2311 was the largest among four PBXs. Detonation heat and velocity of such four PBXs were calculated according to theoretical and empirical formulas. The results show that the order of detonation heat is TATB〉TATB/PVDF〉TATB/F2311〉TATB/ F2314 〉 TATB/PCTFE while the order of detonation velocity is TATB/PVDF 〈 TATB/F2311 〈 TATB/F2314 〈 TATB/PCTFE 〈TATB.