Selection of solvent for the mechanical activation process: A molecular dynamics simulation and experiment study

Herein, molecular dynamics simulations and experiments were carried to select solvent for the mechanical activation process. The interaction between solvent and each component of the Al‐PTFE mechanical activated energy composites has been studied by means of molecular dynamics. Then, the status of Al and PTFE in solvent was analyzed, and the microstructure of the composite was also studied combined with experiment. At last, the mechanical activated energy composites were prepared with n‐hexane as the solvent. The results show that the adsorption of PTFE, toluene, and hexane on the (0 0 1), (0 1 0), and (100) surface of Al₂O₃ is stable. Al₂O₃ (0 0 1) surface and Al₂O₃ (0 1 0) surface interact with 3 substances mainly via the electrostatic force. Al₂O₃ (1 0 0) surface interacts with 3 substances mainly via the van der Waals force. The binding energies of toluene‐Al₂O₃ and hexane‐Al₂O₃ are larger than PTFE‐Al₂O₃. PTFE cannot adsorb on the surface of aluminum in the existence of n‐hexane and toluene. n‐Hexane can make PTFE disperse uniformly, and a considerable part of these PTFE will be coated on the surface of Al after n‐hexane is removed. The uniformity of Al/PTFE mechanical activated energetic composites prepared in n‐hexane is good, and it increases with the milling time.