Molecular dynamics simulation of the ion exchange process between Pb2+, Cd2+, and Cu2+ heavy metal ions and nanostructured zeolites

Molecular dynamics (MD) simulations were performed by LAMMPS software to survey ion exchangeprocess between heavy metal ions and nanostructured zeolites at 300 K. Pb2+, Cd2+, and Cu2+ ions were chosen as heavymetal ions and the zeolite structural models used in the simulations were TSC, FAU, MEL, BEC, SAO, SBT, SGT, SVR,AST, ATN, OBW, and VFI. Ion exchange efficiencies were evaluated by the ion exchange ratio, which is the ratio of thenumber of exchanged Na+ ions to the initial number of these ions in the zeolite structure. The results showed that theexchange efficiency followed the order Pb2+ >Cd2+ >Cu2+ which agrees well with past experimental and simulationstudies.

Keywords:

Molecular dynamics simulation , Zeolite , Heavy metal ions , Ion exchange