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. KS, q and G values have been calculated and it has been observed that KS(12acr) drives the metal absorption, where the stabilization is higher for copper–containing complexes. KS(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.