TNT and RDX extraction from B explosives**

Abstract The recycling of discarded military bombs holds significant importance in improving energy efficiency within the military field. In this study, we employed first‐principles calculations (DFT) to compute the affinity of toluene, acetone, and dimethyl sulfoxide (DMSO) towards TNT and RDX, highlighting the solubility differences that enable their effective separation. Furthermore, through recovery and separation experiments, we successfully obtained TNT and RDX samples, which were then characterized using gas chromatography‐mass spectrometry (GC‐MS) and scanning electron microscopy (SEM) to experimentally validate the results obtained from molecular simulation experiments. The results revealed that using toluene for the extraction and recovery of TNT and RDX from waste B explosives yielded the highest recovery efficiency and component purity. SEM analysis showed that TNT extracted with toluene exhibited a regular layered surface, while RDX particles demonstrated a more uniform distribution. This study provides a theoretical basis for the separation and recovery of TNT and RDX from waste B explosives using extraction methods, from the perspective of molecular simulation.