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

被引：94

作者：

Chang, Jing ^{[1
,2
,3
]}

Lian, Peng ^{[1
,2
]}

Wei, Dong-Qing ^{[1
,2
,5
]}

Chen, Xiang-Rong ^{[3
,4
]}

Zhang, Qing-Ming ^{[5
]}

Gong, Zi-Zheng ^{[6
]}

机构：

[1] Shanghai Jiao Tong Univ, Coll Life Sci & Biotechnol, Shanghai 200240, Peoples R China

[2] Shanghai Jiao Tong Univ, Res Ctr New Aeronaut & Astronaut Mat, Shanghai 200240, Peoples R China

[3] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China

[4] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

[5] Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China

[6] Chinese Acad Space Sci, Beijing 100094, Peoples R China

来源：

PHYSICAL REVIEW LETTERS | 2010年 / 105卷 / 18期

基金：

中国国家自然科学基金;

关键词：

LIQUID NITROMETHANE;

D O I：

10.1103/PhysRevLett.105.188302

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The Car-Parrinello molecular dynamics 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. About 75 species and 100 elementary reactions were observed with the final products being H2O, CO2, N-2, 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.

引用

页数：4

共 15 条

[1] Molecular dynamics study of the melting of nitromethane [J].