Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation

The reaction mechanism in the initial nucleation stages of organic alkali aluminate solution was obtained through reactive force field simulation. It was found that the hydrocarbon groups dissociated from tetramethylammonium cations (TMAH(+)) acted as bridge in the process of aluminate polymerization. The monomer is easier to polymerize at higher concentration and TMHA(+) ions can promote the conversion of monomer. Moreover, the hydrocarbon group bonded Al(OH)(4)(-) absorbs another Al(OH)(4)(-) to form dimers and sequentially trimers, tetramers and higher polymerized aluminate ions. The elucidation of prenucleation species facilitates investigations of stability of aluminate solution and further guide the regulation of material morphology and crystal structure.