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论文类型： 期刊论文

发表时间： 2008-09-01

发表刊物： MOLECULAR SIMULATION

收录刊物： SCIE、EI、Scopus

卷号： 34

期号： 10-15

页面范围： 961-965

ISSN号： 0892-7022

关键字： thermal decomposition; molecular dynamics; RDX; density functional theory

摘要： Thermal decomposition behaviour of cyclotrimethylenetrinitramine crystal (with a density of 1.81g/cm3 and at a temperature of 3000K) was simulated using density functional molecular dynamics up to 33ps. During the entire simulation time, the major products are N2, H2O and CO2; and their populations generally increase with time. In the initial stage of decomposition, we observed formation of NO2 groups carrying about one positive charge, which might play some roles in the further decomposition process. The energy transformation during the thermal decomposition process is also discussed.