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<p>Antibiotics are among the most prevalent drug pollutants found in water and wastewater. Adsorption is a physical process used to remove antibiotics and transfer them without degrading them from one phase to another. This study investigated the adsorption behavior of the imipenem antibiotic molecule as an aqueous pollutant on graphene-based adsorbents using molecular dynamics (MD) simulation. For this objective, graphene oxide (GO) and reduced graphene oxide (rGO) were considered as adsorbent. In addition, the effect of pH on antibiotic adsorption was investigated. In all simulations, water was utilized as the solvent, and solutions with pH values of 0.1, 2, 7, 12, and 13.9 were generated. According to simulation studies, the ideal pH for imipenem adsorption was 7. All simulations were conducted at 25 ° C and 1&#xa0;atm of pressure. In a vacuum, simulations were conducted to determine the distance between the centers of mass (COM) of imipenem-GO and imipenem-rGO, which was calculated to be 7.6 (Å) and 5.7 (Å), respectively. Radial distribution function (RDF) curves revealed that the carboxyl functional group plays a key role in the adsorption process and that electrostatic forces were the main force between imipenem molecules and both adsorbent sheets. In addition, GO absorbed imipenem more efficiently than rGO due to its better dispersion in water.</p>

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Interaction between imipenem antibiotic and graphene-based adsorbents in water: a molecular dynamics simulation study

  • 期刊论文

  • 发表日期：

    2026年1月5日

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  • Marzie Dehghanifard,
  • Mohammad Khorram,
  • Mohammad Amin Esmaeilbeig,
  • Mohammad Mehdi Koleini

摘要

Antibiotics are among the most prevalent drug pollutants found in water and wastewater. Adsorption is a physical process used to remove antibiotics and transfer them without degrading them from one phase to another. This study investigated the adsorption behavior of the imipenem antibiotic molecule as an aqueous pollutant on graphene-based adsorbents using molecular dynamics (MD) simulation. For this objective, graphene oxide (GO) and reduced graphene oxide (rGO) were considered as adsorbent. In addition, the effect of pH on antibiotic adsorption was investigated. In all simulations, water was utilized as the solvent, and solutions with pH values of 0.1, 2, 7, 12, and 13.9 were generated. According to simulation studies, the ideal pH for imipenem adsorption was 7. All simulations were conducted at 25 ° C and 1 atm of pressure. In a vacuum, simulations were conducted to determine the distance between the centers of mass (COM) of imipenem-GO and imipenem-rGO, which was calculated to be 7.6 (Å) and 5.7 (Å), respectively. Radial distribution function (RDF) curves revealed that the carboxyl functional group plays a key role in the adsorption process and that electrostatic forces were the main force between imipenem molecules and both adsorbent sheets. In addition, GO absorbed imipenem more efficiently than rGO due to its better dispersion in water.