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Updated: Jun 5, 2026

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials
Published on: May 15, 2015
Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations
Jing Chang1, Peng Lian, Dong-Qing Wei
1College of Life Science and Biotechnology and Research Center on New Aeronautics and Astronautics Materials, Shanghai Jiao Tong University, Shanghai 200240, China.
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.
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Rate-Determining Steps
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...

