AI Article Synopsis

  • Researchers developed phosphorus-containing stalk cellulose (PFC) from corn stalks to effectively adsorb antibiotics sulfamethoxazole (SMZ) and sulfadiazine (SD), achieving maximum adsorption capacities of 1.385 mg/g and 2.527 mg/g at a neutral pH of 7.
  • The adsorption efficiency was significantly influenced by pH levels, with a preference for SD over SMZ, driven by the interaction between charged species and the PFC.
  • Advanced theoretical methods like density functional theory (DFT) and molecular dynamics (MD) simulations were used to study the adsorption mechanism, revealing important structural factors and interactions that contribute to the stability and effectiveness of PFC in adsorbing these antibiotics.

Article Abstract

To improve the high-value application of corn stalk, phosphorus-containing stalk cellulose (PFC) was prepared, characterized, and utilized for the adsorption of sulfamethoxazole (SMZ) and sulfadiazine (SD), with maximum adsorption capacities of 1.385 and 2.527 mg/g at pH 7. As expected, the adsorption efficiency of PFC was strongly affected by pH, and the preferential adsorption order of SMZ (SD) > SMZ (SD) > SMZ (SD) was obtained from the experimental results and due to the charges of PFC and the SMZ and SD species. Furthermore, these results were qualitatively linked to the adsorption mechanism, e.g., π-π electron donor-acceptor (EDA), anion-π bond electrostatic, and hydrophobic interactions. In particular, the adsorption mechanism was further characterized in terms of structure and analyzed systematically using density functional theory (DFT), frontier orbital theory (FOT), and molecular dynamics (MD) simulation, with the aim to explain the theoretical calculation and experimental results. As a result, the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) orbitals revealed the key role of the rings and functional groups of PFC and SMZ (or SD) and validated the optimized structures of PFC sulfonamides (SAs), PFC SAs, and PFC SAs, in which their binding energy values, energy gaps, and relevant molecular lengths determined their stability. Additionally, the van der Waals (vdW) energy confirmed the effect of various interactions on adsorption.

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Source
http://dx.doi.org/10.1007/s11356-020-10241-0DOI Listing

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