Effect of Al + MoO 3 nanothermite on RDX performance: An experimental, molecular dynamic and numerical investigation

E Ayoman and H Abdoos, CHEMICAL ENGINEERING JOURNAL, 493, 152428 (2024).

DOI: 10.1016/j.cej.2024.152428

Deep insight into the important effects of Al + MoO 3 nanothermite on the properties of RDX is desperately needed. A considerable opportunity for examining catalytic performance of Al + MoO 3 nanothermite for RDX was provided by a combination of experimental, MD simulations, and numerical methods. The HRTEM, XPS, TGA-DSC, and the initiation of nonel tube tests were used to determine the characteristics of MoO 3 nanoparticles, pure RDX, and Al + MoO 3 + RDX (AMR) nanocomposite, showing the great utility of the synthesized MoO 3 nanoparticles for preparing AMR nanocomposite. Satisfactory conclusions were obtained by experimental, MD simulations, and numerical approaches regarding the influence of adding Al + MoO 3 nanothermite on the performance of the RDX. The results indicated that the AMR nanocomposite is a possible eco- friendly candidate with low sensitivity for common primary explosives. Furthermore, the T pi , Q, E a , and P max parameters of the pure RDX changed from 250.38 degrees C, 1781.13 J/g, 162.79 kJ/mol, and 82.66 MPa to 246.58 degrees C, 2986.32 J/g, 142.25 kJ/mol, and 39.64 MPa for the AMR nanocomposite, respectively, exhibiting a consistent trend with the MD simulation results. The MD simulation conclusions indicated that the detonation velocity of the AMR nanocomposite was 6.31 % lower than that of the pure RDX. It is shown, that the electron transfer from Al + MoO 3 nanothermite to - N - NO 2 of RDX might play an important role in determining the catalytic properties of Al + MoO 3 nanothermite. In addition, different algorithms are used to calculate the JWL parameters of the samples. Statistical analysis showed that wild horse optimizer algorithm performs the best.

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