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Porous cellulose acetate (CA) flat sheet membranes containing 8-hydroxyquinoline (as complexing agent) coated with polyethylene glycol (PEG)/TiO 2  nanocomposite solution were fabricated. For the removal of Pb(II) ions from aqueous solutions, retention data were measured experimentally. To analyze and examine the practical effect of the coating layer on the rejection of metal ions, a quantum chemical calculation and modeling approach was employed. The simulations were conducted on (1) coating layers and (2) a substrate layer. In each simulation, (i) the lowest energy sites on layers were searched against their affinity for metal ions by performing Metropolis Monte Carlo and configurational bias Monte Carlo search of the ion–membrane configurational space according to a simulated annealing schedule, and (ii) the evolution of ions in each layer was examined by the mean square displacement through molecular dynamics simulations. The coating layer showed a potential to significantly interact with ions with higher energy requirements for the detachment from the coating layer in comparison to the substrate layer. This suggested that the metal ions would increasingly accumulate on the coating layer and its lateral surface. The mean square displacement data showed smaller values in the coating layer rather than in the substrate layer, indicating that the coating layer efficiently inhibits ion transfer and provides higher retention values. Thus, greater metal ion retention is expected on and around the coating layer. This is in agreement with the determined attachment and detachment energies. Finally, acceptable agreement was found between numerical and experimental results.

journal of non-equilibrium thermodynamics

Cellulose Acetate Mixed Matrix Membranes Coated with PEG/TiO 2  for Removal of Pb(II) Ions from Aqueous Solutions: Combined Experimental and Quantum Chemical Modeling Investigation