Nanomaterial Explosive: Dodecanitrofulleren

Scientists conducted a computer simulation of the decomposition of nitrofullerene, that is, modified fullerene C ₆₀ molecules. They showed that the reaction releases a large amount of energy (the temperature rises to thousands of degrees, pressure to a few bar) in a few picoseconds. This is the first detailed simulation of this type of explosive.

The new material with the formula C ₆₀ (NO ₂ ) ₁₂ belongs to the actively developing new direction of chemistry, which studies high-energy carbon nanomaterials. Such substances will find application in industry, military affairs and even medicine (for example, for the explosion of individual bacteria ).

When C ₆₀ (NO ₂ ) _{12 is} heated to 1000 ° K, NO ₂ isomerized to C – O – N – O for 1 picosecond. Immediately after this, NO molecules are emitted and CO groups are formed on the fullerene surface.
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NO molecules are oxidized to NO ₂ (<10 ps), and the structures of bacminsterfullerene C _{60 are} oxidized to CO ₂ (several tens of picoseconds). When heated to several thousand kelvins, the CO ₂ molecules are reduced to C ₂ di-carbon. The process is shown in the illustrations.





The authors of the research are a group of chemists from the University of Southern California in Los Angeles: Vitaly Chaban, Oleg Predo and Ed Eterno Fileti (Eudes Eterno Fileti) - published an article “Buckybomb: Reactive Molecular Dynamics Simulation” in “The Journal of Physical Chemistry Letters” .

The study showed that the temperature of the onset of the reaction and the energy released is highly dependent on the chemical composition and density of the material.

In general, polynitrofullerenes are stable molecules that have already been learned to synthesize in the laboratory. The group NO ₂ , as is known, is widely used in various explosives, quickly releasing energy during the complete or partial oxidation of intermediate reaction products.

Scientists investigated different variants of nitrofullerenes, with six and nine groups of NO ₂ . They are stable at room temperature, but do not show such a detonation force. Molecules with 14 NO ₂ groups, on the other hand, are unstable. So dodecanitrofulleren is the most suitable compromise for this practical task.