title: Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations.
abstract: 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, 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.
authors.affiliation: College of Life Science and Biotechnology and Research Center on New Aeronautics and Astronautics Materials, Shanghai Jiao Tong University, Shanghai 200240, China.
authors.forename: Jing
authors.initials: J
authors.lastname: Chang
authors.forename: Peng
authors.initials: P
authors.lastname: Lian
authors.forename: Dong-Qing
authors.initials: DQ
authors.lastname: Wei
authors.forename: Xiang-Rong
authors.initials: XR
authors.lastname: Chen
authors.forename: Qing-Ming
authors.initials: QM
authors.lastname: Zhang
authors.forename: Zi-Zheng
authors.initials: ZZ
authors.lastname: Gong