Density functional theory study of dyes removal from colored wastewater by a nano-composite of polysulfone/polyethylene glycol

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. [GRAPHICS] .

Automated summary

In this study, the addition of graphene oxide nano-composite to polysulfone/polyethylene glycol polymer (PSF/PEG) was simulated and investigated. The results showed that the phenoxide end of PSF/PEG has a greater tendency to react with the nano-composite. Furthermore, the functionalized graphene oxide in the nano-adsorbent showed a high potential for removing dye contaminants.