OICC Press Journal of Nanostructure in Chemistry 2193-8865 13 5 (October 2023) 2022 06 01 Density functional theory study of dyes removal from colored wastewater by a nano-composite of polysulfone/polyethylene glycol 10.1007/s40097-022-00502-4 EN Masoumeh Sharifi Department of Chemistry, Arak Branch, Islamic Azad University, Arak, IR Azam Marjani Department of Chemistry, Arak Branch, Islamic Azad University, Arak, IR Leila Mahdavian Department of Chemistry, Doroud Branch, Islamic Azad University, Doroud, IR Hamid Reza Shamlouei Physical Chemistry Group, Chemistry Department, Lorestan University, Khorramabad, IR Journal Article 2022 06 01 Abstract The addition of graphene oxide nano-composite is simulated and investigated for increasing the adsorption capacity of the polysulfone/polyethylene glycol polymer (PSF/PEG) by DFT methods. The graphene oxide nano-composite is the binding of poly-diallyl dimethyl ammonium chloride (DADMAC) chains using potassium ethyl xanthate (EX) and 2-bromo-propionyl bromide intermediates on carboxyl functional groups in nano-graphene oxide (NGO). The PSF/PEG polymer has two ends with different functional groups, which is investigated the interaction of the nano-composite (NGO-BPB-DADMAC-EX) with both ends polymer. The results show phenoxide end of PSF/PEG has a greater tendency to react with the nano-composite ( E total  = 162.991 GJ mol −1 ). This study simulated and calculated the proposed mechanism of removal and conversion of dye compounds (methyl red and methylene blue) by NGO-BED@PSF/PEG nano-adsorbent. Due to the presence of functionalized graphene oxide (carboxylate and ammonium groups), the nano-adsorbent has positive and negative charges, which cause the migration of hydrophilic groups to the polymer nano-adsorbent. The thermodynamic and structure parameters show nano-adsorbent of NGO-BED@PSF/PEG contain a high capacity to remove dye contaminants by adsorption, have huge potential for the remediation of pollutants. The results show that the absorption and conversion of methylene blue are more dependent on the geometric structure of the compounds and the type of atoms. Graphical abstract By adding modified nano-graphene oxide (NGO-BED) to the nanocomposite of polysulfone/polyethylene glycol polymer (PSF/PEG), its efficiency increases. The NGO-BED@PSF/PEG can be used to remove dye compounds in environment.