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

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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 (Etotal = 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.

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Availability of data and materials

The data analyzed in this study are based on computational methods in chemistry (DFT methods).

Code availability

The study used the GAMESS program package and Wave function Spartan software.

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Authors and Affiliations

  1. Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran

    Masoumeh Sharifi & Azam Marjani

  2. Department of Chemistry, Doroud Branch, Islamic Azad University, Doroud, Iran

    Leila Mahdavian

  3. Physical Chemistry Group, Chemistry Department, Lorestan University, Khorramabad, Iran

    Hamid Reza Shamlouei

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  1. Masoumeh Sharifi
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  2. Azam Marjani
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Contributions

Study concept and design: LM, and AM. Analysis and interpretation of data: MS, LM, AM, and HRS. Drafting of the manuscript: MS, and LM. Critical revision of the manuscript for important intellectual content: LM, and AM. Statistical analysis: MS, and LM. Administrative, technical, or material support: LM, AM, and HRS. Supervision: MS and LM.

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Sharifi, M., Marjani, A., Mahdavian, L. et al. Density functional theory study of dyes removal from colored wastewater by a nano-composite of polysulfone/polyethylene glycol. J Nanostruct Chem 13, 519–532 (2023). https://doi.org/10.1007/s40097-022-00502-4

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