ABSTRACT
The removal of pollutants or the recovery of valuable molecules with low molecular weight is a current challenge in wastewater treatment. This chapter illustrates ab initio modeling in order to investigate particular properties of some promising nanostructures, such as carbon nanotubes (CNTs) studied in the context of the BioNexGen project with the aim of proposing novel mixed matrix polymer membranes. It considers two related aspects to obtain efficient membranes for water purification: resistance and lifetime, related to chemical, biological or mechanical degradation, swelling or embrittlement. The rejection by multi-walled CNTs of low molecular weight organic solutes coming from industrial wastewater, such as cosmetics and textiles, and olive oils is investigated in depth, together with their water permeability. The description at nanoscale level of the intermolecular interactions that control rejection and water permeability is crucial because it allows correlations to be drawn between nanoscale and macroscale properties.
