Highly efficient ZIF-based adsorbents for the removal of Congo red dye and atorvastatin pharmaceutical pollutant: A study using molecular simulations and DFT calculations

• Published in: Journal of water process engineering 2025-01, Vol.69, p.106745, Article 106745
• Main Authors: Namayandeh Jorabchi, Majid, Salahshoori, Iman, Mirnezami, Seyedeh Masoomeh Sadat, Golriz, Mahdi, Darestani, Mariam, Moayed Mohseni, Mehdi, Khonakdar, Hossein Ali
• Format: Article
• Language: English
• Subjects: Density functional theory; Dye pollutants; Molecular simulation; Pharmaceutical pollutants; Zeolitic imidazolate framework-8 (ZIF-8)
• ISSN: 2214-7144; 2214-7144
• DOI: 10.1016/j.jwpe.2024.106745

This study presents an innovative strategy to develop high-efficiency adsorbents by functionalizing Zeolitic Imidazolate Framework-8 (ZIF-8) with tetrakis(4-carboxyphenyl)porphyrin (TCPP), targeting the removal of challenging water pollutants—specifically, Congo Red (CONRED) dye and Atorvastatin (ATORTN) drug residues—through advanced molecular simulation techniques. Density functional theory (DFT) was applied to analyze the electronic properties of both pollutants and adsorbents, focusing on electrostatic potential, ionization energy, density of states, sigma profile, and Frontier molecular orbitals to provide a detailed picture of molecular reactivity. The properties of the adsorbents were assessed using the dipole autocorrelation function (DACF), isometric heat capacity (Cv), radius of gyration (Rg), density, and bulk and shear viscosity to establish their performance profiles. Molecular dynamics (MD) and Monte Carlo (MC) simulations further explored adsorption behaviors, revealing high adsorption capacities for both pollutants, with ZIF-8/TCPP demonstrating superior adsorption capacity and selectivity, especially for ATORTN over CONRED. These findings underscore the potential of combining molecular simulations with quantum mechanical insights to advance the design of next-generation adsorbents for sustainable environmental remediation. [Display omitted] •Effective removal strategies are vital for dye and pharmaceutical pollutant mitigation.•Molecular simulations optimize adsorbents, saving resources before experimental testing.•TCPP-functionalized ZIF-8 strongly adsorbs Congo Red dye and Atorvastatin pollutants.•DFT analyses unveil electronic properties, aiding efficient adsorbent design for wastewater.•Molecular simulations aid advanced adsorbent design, promoting environmental sustainability.