ReaxFF force field development for the thermal decomposition of RDX with Mg nanoparticles

CW Yang and YL Liu and GQ Zhao and Y Zhang and L Song, CHEMICAL PHYSICS LETTERS, 878, 142368 (2025).

DOI: 10.1016/j.cplett.2025.142368

The Mg/C/H/O/N ReaxFF parameters are trained and validated by evaluating the bond dissociation energy and crystal state equation. ReaxFF molecular dynamics simulations reveal that the adsorption configuration of RDX on the surface of Mg nanoparticles (MNPs) is mainly bonded by O atoms in the nitro group. Phase separation occurs to form Mg oxides and Mg nitrides in the nanoparticles. Mg-N bonds are gradually replaced by the more stable Mg-O bonds with time. In the reaction of RDX and MNPs, the amount of NO increases significantly compared to the thermal decomposition of pure RDX.

Return to Publications page