摘要：AbstractThis is the first report describing the Molecular Dynamics (MD) simulation and complete green nanochemistry approach to investigate the interaction of CuO-MgO nanocomposite against methylene blue (MB) dye. The CuO-MgO nanocomposite was synthesized using African natural extract derived from agro-waste, date pits, and subsequently characterized via various characterization techniques.Quantitative analysis of XRD data via MAUD software revealed monoclinic and cubic structures with particle sizes of 26.7 and 21.4 nm for CuO and MgO nanoparticles, respectively. While HRTEM analysis presents cubic shaped morphology, SAED images revealed lattice fringes with d- spacing 0.243 nm, 0.176 nm, 0.126 nm, and 0.102 nm corresponding respectively to (111), (112), (311), and (400) reflection of the CuO-MgO.The MD analysis revealed that MB dye shows a significant hydrophobic nature with a high affinity to interact with the CuO-MgO nanocomposite and consequently absorb on the surface. Subsequently, experimental studies confirmed that bio-engineered CuO-MgO nanocomposite exhibited an excellent photocatalytic ability against methylene blue.Computational modeling coupled with the green nanochemistry of nanomaterials can assist with bioengineering nanoparticles that may find unique applications in the treatment of dye contaminated water.
