Arslan, Dilek SenolErtap, HueseyinSenol, Zeynep MineEl Messaoudi, NoureddineMehmeti, Valbone2025-09-252025-09-2520241566-25431572-8919https://doi.org/10.1007/s10924-023-03004-8https://hdl.handle.net/20.500.12573/4467Noureddine, El Messaoudi/0000-0003-2762-1395;The present paper focused on synthesizing a polyacrylamide-titanium dioxide (PAA@TiO2) nanocomposite using a cross-linking method with N, N & PRIME;-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.eninfo:eu-repo/semantics/closedAccessPolyacrylamideTio2 NanoparticlesNanocompositeDyeAdsorptionWastewater TreatmentArticle10.1007/s10924-023-03004-82-s2.0-85166775781