<p>Zinc oxide (ZnO) nanoparticles are known as cost-effective fillers in polymer composites, but their curing properties disruption is a challenge. This was addressed by modifying ZnO nanoparticles with (3-Aminopropyl) triethoxysilane (APTES) to improve their dispersion and overall performance in an acrylic resin matrix. In order to validate successful chelation, ZnO nanoparticles were analyzed using Fourier-transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) analysis. Field emission scanning electron microscopy (FE-SEM) and energy dispersive X-ray (EDX) mapping were used to visualize ZnO nanoparticles dispersion in the matrix. Moreover, to measure the electrical resistance and study the microstructure formation of the composites, electrochemical impedance spectroscopy (EIS) analysis and rheological experiments were performed, respectively. To complement the experimental work, theoretical molecular dynamics (MD) studies and detailed-scale density functional theory (DFT) were successfully utilized to assess the surface binding/adsorption and interactions of organic molecules with metal oxide surfaces. FT-IR diagrams indicated that ZnO nanoparticles were successfully chelated via APTES molecules. FE-SEM and EDX-mapping outcomes evidenced that the ZnO nanoparticles dispersion was improved significantly after modification via APTES amino-silanes. EIS achievements showed that the composites' total resistance rose from 10¹⁰ to 10¹¹ Ω cm² after modified ZnO nanoparticles enhancement. According to the rheological analysis, inter-connected microstructures were formed at 0.5 wt.% of pure and modified ZnO nanoparticles. Finally, the results related to MD analysis theoretically approved the polyacrylic acid-based coating adsorption on the aluminum and zinc oxide surfaces.</p> Graphical abstract <p></p>