Thermal Decomposition of The Solid Phase Nitromethane: Ab Initio  Molecular Dynamics Simulations

Dongqing Wei(魏冬青), Ph.D., Professor  

上海交通大学生物信息与生物统计系执行主任

中物院九所及计算物理国家重点试验室，武汉大学，国家地震局地震研究所等客座教授

兼任美国Gordon Life Science Institute Principle  Scientist(资深科学家)

Abstract:   The CPMD simulations were employed to  investigate thermal decomposition of the solid nitromethane. It is found that it  undergoes chemical decomposition at about 2200 K under ambient pressure. The  initiation of reactions involves both proton transfer and commonly known C-N  bond cleavage. 75 species and 100 elementary reactions were observed with the  final products being H2O, CO2, N2 and CNCNC. It represents the first complete  simulation of solid phase explosive reactions reported to date, which is of far  reaching implication for design and development of new energetic  materials.  

时间: 2010年10月27日下午4: 00

地址: 物理馆323

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四川大学物理科学与技术学院

2010-10-12