Applied Chemical Engineering

Synergistic Enhancement of Optical and Antibacterial Properties in PMMA-GO-Fe2O3 Nanocomposites: Experimental and Theoretical Insights

Noor Al-Huda S. Hadi

Department of Physics, College of Sciences, University of Babylon, Babylon, Iraq

Hayder M. Abduljalil

Department of Physics, College of Sciences, University of Babylon, Babylon, Iraq

Hussein Hakim Abed

Department of Physics, College of Sciences, University of Babylon, Babylon, Iraq

DOI: https://doi.org/10.59429/ace.v9i2.5977

Keywords: GO; PMMA; Nanostructures; DFT; DOS; MEP; Antibacterial Activity

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Abstract

This work investigates the effect of incorporating graphene oxide (GO) and iron oxide (Fe₂O₃) nanoparticles into poly (methyl methacrylate) (PMMA) on the structural, optical, electronic, and antibacterial properties of PMMA. Experimentally, PMMA/GO/Fe₂O₃ nanocomposite films with different nanofiller concentrations were prepared using the casting method and characterized by Fourier-transform infrared spectroscopy (FTIR), UV–visible spectroscopy, and antibacterial cell-count analysis. Theoretically, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to evaluate geometrical structure, HOMO, and LUMO energy levels, density of states (DOS), molecular electrostatic potential (MEP), and optical absorbtions.

The results revealed strong interfacial interactions between PMMA, GO, and Fe₂O₃, confirmed by FTIR peak shifts and Fe–O vibration bands. Optical measurements showed enhanced absorbance, reduced optical band gap, and increased refractive index, dielectric constant, and optical conductivity with increasing nanofiller concentration. DFT and TD-DFT calculations supported the experimental observations by demonstrating reduced HOMO–LUMO gaps, charge redistribution, and enhanced charge-transfer interactions after incorporation of GO and Fe₂O₃. Antibacterial analysis showed significant suppression of bacterial growth, reaching more than 99% inhibition at higher nanofiller loading.

The aim of this work to establish a correlation between the experimentally observed optical and antibacterial behavior and the electronic-structure modifications predicted by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, in order to evaluate the potential of PMMA/GO/ Fe₂O₃ nanocomposites for advanced optoelectronic and biomedical applications.

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