Effect of particle size on the thermal decomposition of nano epsilon- CL-20 by ReaxFF-lg molecular dynamics simulations
QB Han and WH Zhu, CHEMICAL PHYSICS LETTERS, 761, 138067 (2020).
The thermal decomposition processes of the CL-20 nanoparticles with different diameters were simulated at different temperatures by reactive molecular dynamics. We analyzed the effects of the particle size on the thermal decompositions of the nano-CL-20 through the time evolution of potential energy, initial reaction, intermediates, and final products. The thermal decomposition does not originate from the surface but from the interior of the nanoparticles. Then, the effects of the particle size on the kinetic parameters of the decomposition reactions were studied. Finally, the effects of the particle size on the number and formation rate of primary products were determined.
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