Several alkali-activated aluminosilicate materials (e.g. Metakaolin, fly ash)are shown to be a polymerized structure. The three stages for the production are dissolution of raw materials (generation of monomers), generation of oligomers and then polymerization (amorphous). If the final product is to be studied, how to build a 3D-linked polymerized amorphous structure of Al-O-Si bonds? And is it possible to simulate the formation of bonds or bond breakage by using Lammps or Materials Studio during the dynamic procedure?