TATB基PBX结合能和力学性能的理论研究TheoreticalStudyon.PDF

2005 年第 63 卷 化 学 学 报 Vol. 63, 2005 第 6 期, 439～444 ACTA CHIMICA SINICA No. 6, 439～444 ·研究论文· TATB 基 PBX 结合能和力学性能的理论研究 * 肖继军 谷成刚 方国勇 朱 伟 肖鹤鸣 (南京理工大学化学系 南京 210094) 摘要 以 SCF-MO-AM1 方法和 MM-COMPASS 力场, 对 TATB (1,3,5-三氨基-2,4,6-三硝基苯)与系列高聚物组成的 PBX(高聚物粘结炸药)尺寸匹配原子簇, 分别进行全优化几何构型计算, 发现两种方法求得的结合能存在良好的线性 关系. 对 TATB (3 ×3 ×4)超晶胞及其与系列氟聚物组成的双组分 PBX, 实施 COMPASS 力场下的分子动力学(MD)周期 性模拟计算, 首次求得其弹性系数、模量和泊松比, 发现添加少量高聚物即能有效改善炸药的力学性能. 关键词 1,3,5-三氨基-2,4,6-三硝基苯(TATB); 高聚物粘结炸药(PBX); 结合能; 力学性能; 分子动力学 Theoretical Study on Binding Energies and Mechanical Properties of TATB-based PBX XIAO, Ji-Jun GU, Cheng-Gang FANG, Guo-Yong ZHU, Wei XIAO, He-Ming* (Department of Chemistry , Nanjing University of Science and Technology, Nanjing 210094) Abstract The SCF-MO-AM1 method and MM-COMPASS force field have been applied to the calculation on TATB (1,3,5-triamino-2,4,6-trinitrobenzene) and a series of PBX (Polymer Bonded Explosive). A great deal of parameters of structures and properties including binding energies of PBX were obtained using full geometry optimization on the basis of atomic cluster matching size model. It is found that there is good lin- ear relation between binding energies calculated by AM1 and MM methods. Atomistic molecular dynamics (MD) has been used to simulate mechanical properties of TATB and a series of PBX. Elastic coefficients and effective isotropic elastic constants, such as tensile