preprint · Research Square (Research Square)
<title>Abstract</title> A two-fold semi-empirical approach is reported in this study. Zinc and copper oxide nanoparticles (ZnO-NPs and CuO-NPs) were synthesized and their antibacterial effects studied. The structural properties, miscibility and adsorption behavior of ZnO and CuO nanoparticles on polylactic acid (PLA) were studied using Materials-Studio-based <italic>ab initio</italic> computations and density functional theory (DFT) approaches. The experimental part revealed a peak absorption at 705.95 and 525 cm<sup>-1</sup> on using FTIR analysis which signified presence of spherical and rod-shaped nanoparticles for ZnO-NPs and CuO-NPs, respectively. The experimental studies affirmed that the synthesized ZnO and CuO nanoparticles exhibited antimicrobial effects on gram positive <italic>E-coli</italic> and gram-negative <italic>Bacillus thuringiensis</italic>. Theoretical investigations of pristine polylactic acid (PLA), ZnO-NPs on PLA (PLA-ZnO) and CuO-NPs on PLA (PLA-CuO) were achieved by the adsorption locator and blend modules in the Material Studio (MS) software. Both the geometrically optimized adsorbates (ZnO-NPs and CuO-NPs) were annealed on the adsorbent surface (PLA 1,1,0) to reduce the number of defects on the lattice surface. The distribution energies, phase diagrams, free energies and mixing energies revealed immiscibility of PLA/ZnO-NPs and PLA/CuO-NPs blends as evidenced by the asymmetric distribution, composition of both blends below the critical points, positive values of free energies (0.0085, 2.6871 kcal/mol) at 375K and mixing energies (0.1918,12.221 kcal/mol) respectively. In addition, the incorporation of ZnO- and CuO-NPs on the PLA polymer to control bacterial adhesion and prevent biofilm formation was also studied theoretically. The adsorption energies of ZnO and CuO NPs on the PLA surfaces were computed and exhibited negative adsorption energies, which indicated that the type adsorption was chemisorption.
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DOI: 10.21203/rs.3.rs-4150189/v1
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