Tannic acid self-aggregation and adsorption onto a polyethersulfone membrane: An all-atom molecular dynamics study.

Atomic scale modeling is crucial for characterizing the interactions responsible for fouling, which is a major limitation in the use of membrane filtration technologies for the recovery of polyphenols. In this work, a methodology to model a porous ultrafiltration polyethersulfone (PES) membrane is presented. Subsequently, various systems containing tannic acid (TA) molecules at different concentrations (9 or 30 g/L) were studied, with two additional systems incorporating a PES membrane, through 100 ns all-atom molecular dynamics simulations. The results show that up to 90% of the TAs are self-aggregated, associated with the formation of intermolecular H-bond and π-stacking interactions. Furthermore, adsorption of 48–67% of the TAs onto PES was observed. TA-PES H-bond and π-stacking interactions are also formed. The number of adsorbed TAs molecules over time and the evolution of the mean size of TA aggregates exhibits similar temporal trends, suggesting a parallel progression in both phenomena. Moreover, the same atoms were involved in both aggregation and adsorption, leading to the conclusion that the two phenomena compete. These results shed light on the fouling mechanism, which appears to occur through the formation of a cake layer combined with adsorptive fouling, and could support the design of new antifouling agents adapted for polyphenol filtration. [Display omitted] • All-atom modeling of a PES membrane with pore size ranging from 3 to 13 nm. • Molecular dynamics simulations on PES membrane and tannic acid were conducted. • Identification of interactions governing the adsorption of tannic acid onto PES. • The competition between tannic acid adsorption and self-aggregation was revealed. [ABSTRACT FROM AUTHOR]