Mechanistic understanding of the adsorption of natural organic matter by heated aluminum oxide particles (HAOPs) via molecular dynamics simulation

Membrane fouling caused by natural organic matter (NOM) in water is a pressing problem. To address this, heated aluminum oxide particles (HAOPs) have been used as dynamic membranes pre-deposited onto the primary membrane to effectively remove NOM and thereby significantly diminish the fouling potential. An in-depth understanding of the mechanisms underlying the superior performance of HAOPs remains amiss, which motivated this study. Molecular dynamics (MD) simulations were conducted to systematically compare the performance of HAOPs, which have been reported to be particularly effective for high molecular weight (HMW) NOM, with the conventional powdered activated carbon (PAC) adsorbent. Six NOM constituents, three of which have HMW and three have low molecular weight (LMW), were studied. Results indicate that the mechanisms underlying the effective removal of HMW NOM by HAOPs include: (1) higher foulant-HAOPs interaction energy; (2) greater hydration of the HMW NOM, which thereby increases the affinity to the more hydrophilic HAOPs; (3) diminished mobility of the foulant once adsorbed, which deters desorption; and (4) higher peak intensities in the radial distribution functions for multiple functional groups on the HMW NOM foulants. These results are expected to be valuable towards the better design of such materials for mitigating membrane fouling. •Molecular-level insights on superior fouling-mitigation by HAOPs revealed.•Higher NOM-HAOPs interaction energy enhances adsorption.•Increased hydration of NOM increases the affinity to the more hydrophilic HAOPs.•Reduced mobility of NOM by HAOPs upon adsorption deters desorption.•High intensity of peaks in RDF for functional groups underlies improved NOM removal.