Computational modeling of metal ions removal by a modified polypropylene membrane

Abstract A model of polypropylene membrane modified with acrylic acid has been proposed to understand the experimental removal efficiency of Cd2+, Cu2+ and Pb2+. To provide a description for bimetallic complexes, Ab Initio MD and Quantum Topological Analysis were carried out. Δ K S , q and Δ G values have been calculated and it has been observed that Δ K S (12acr) drives the metal absorption, where the stabilization is higher for copper–containing complexes. Δ K S (12acr) has presented the same tendency as the experimental removal efficiency. Thus, the model proposed can explain the experimental data and it can clarify the metal contributions to the absorption process.