Arslan-Şenol, DilekErtap, HüseyinŞenol, Zeynep MineEl Messaoudi, NoureddineMehmeti, Valbonë2024-03-052024-03-05202415662543https://doi.org/10.1007/s10924-023-03004-8https://hdl.handle.net/20.500.12573/1986The present paper focused on synthesizing a polyacrylamide-titanium dioxide (PAA@TiO2) nanocomposite using a crosslinking method with N, N′-methylenebisacrylamide and then using this composite to eliminate crystal violet (CV) dye from water and to characterize the adsorbent by XRD, FT-IR, and SEM-EDX techniques. The characterization revealed that TiO2 nanoparticles dispersed homogeneously within the polymer matrix. The maximum amount of adsorption was about 38.9 mg g−1 under the adsorbent dose of 5 g L−1, 500 mg L−1 CV dye concentration, and pH 6.9. The interaction between the CV molecule and the PAA@TiO2 nanocomposite surface was studied using Monte Carlo (MC) and molecular dynamics (MD) simulations. The negative value of the Eads (− 586.56 kcal mol−1) of the CV molecules onto the PAA@TiO2 nanocomposite surface gives credibility to the experimental results. All obtained results showed that PAA@TiO2 hybrid polymer nanocomposite could be an alternative adsorbent for crystal violet dye removal from wastewater.enginfo:eu-repo/semantics/closedAccessPolyacrylamideTiO2 nanoparticlesNanocompositeDyeAdsorptionWastewater treatmentarticle32573587