Nanostructures based membrane functionalization: a molecular modelling for structureproperties relationship

Trial and error procedures are needed to synthesize performing membrane functionalizations. A smart strategy has been adopted in the VicInAqua project where coating of commercial membranes were prepared via polymerisable bicontinuous microemulsions (PBM), Galiano et al. (2015), using acryloyloxyundecyltriethyl ammonium bromide (AUTEAB) as surfactant for its antibacterial property, Figoli et al. (2013). Quaternary Ammonium Surfactants, analogous to AUTEAB, with the aliphatic chain of different lengths were synthetized and their antibacterial activity was experimentally established, Mancuso et al. (2017). The antimicrobial activity comes out with following order: C12 > C11 (AUTEAB) > C9 >>> C2, C3, C6. A modelling study was then carried out to confirm the experimental results and especially to find a correlation between the measured antibacterial activity and some nanoscale properties, i.e. structure-properties relationship. Oligo ethylene glycol (OEG) based hangings were also investigated. These surface hangings consist of OEG linkers and heads, formed by polar chemical groups showing pronounced partial charges so that the membrane hydrophilicity can be fine-tuning through their concentration. Herein, a nanoscale modelling of the illustrated nanostructures is presented paying attention to their structure-properties relationships in order to optimize the anti-biofouling and hydrophilicity of the membranes being the latter key features to achieve efficient wastewater treatments.