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论文类型： 期刊论文

发表时间： 2010-06-01

发表刊物： International-Union-of-Crystallography Meeting on Advanced Crystallography at High Pressure

收录刊物： SCIE、EI、CPCI-S

卷号： 30

期号： 2

页面范围： 301-309

ISSN号： 0895-7959

关键字： FOX-7; explosive; thermal decomposition; high pressure

摘要： The thermal decomposition behavior for the molecular crystal of 1,1-diamino-2,2-dinitroethylene (FOX-7) at high temperature has been simulated using constant-temperature molecular dynamics and density functional theory up to 50 ps. We found that most of the energy is released within the first 15ps of the reaction. The main products are N2 and H2O molecules, and their populations generally increase with time. Some charged groups (like NO2+ and OH-) observed in the initial stage of decomposition may promote further reaction. High-pressure effect on the thermal decomposition behavior has also been examined by simulating FOX-7 crystals of different densities.