Yazar "Azzaoui, Khalil" seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • Küçük Resim Yok
    Öğe
    A novel approach to prepare a composite of hydroxyapatite with cellulose nanocomposites by novel methods including theoretical studies
    (Nature Portfolio, 2025) Azzaoui, Khalil; Aaddouz, Mohamed; Jodeh, Shehdeh; Hammouti, Belkheir; Hanbali, Ghadir; Sabbahi, Rachid; Kaya, Savas
    This paper presents a novel cheminformatics approach for the design and synthesis of hydroxyapatite/cellulose nanocomposites, which have potential biomedical and environmental applications, removal of dyes. The nanocomposites are synthesized by the co-precipitation method with different ratios of hydroxyapatite and cellulose. Over the past decade, calcium phosphate composites and similar biomaterials have seen commercial use in bone substitution and allograft applications. These biomaterial composites, which include an organic matrix and an inorganic mineral, have been developed. The principal inorganic component is hydroxyapatite, with the organic matrix made of cellulose derived from Esparto STIPA TENACISSIMA TENDRARA which covers the territory of Tendrara, from Eastern-Morocco. The final product received extensive characterization using techniques such as FTIR, XRD, thermal analysis, Morphological studies, XPS, 31P NMR, AFM, SEM, Ligand preparation and Prediction of ADME/Toxicity Properties, with SEM micrographs revealing the product's nanometric size, XRD analysis show that a significant hydrogen bonding interaction between HAp and cellulose may have occurred as the cellulose peak intensity steadily decreased with HAp level. Concurrently, enterprises have been recorded discharging substantial amounts of methylene blue into natural water sources, raising worries about human health and ecosystems. Computational analysis revealed the compound's properties, revealing potential side effects and environmental risks. Toxicity tests have identified considerable hazards, particularly for cardiac problems, necessitating cautious use. Theoretical computations confirmed the composites' high contact strength, particularly when HAp, Ce, and HAp/Ce were deprotonated. These findings are consistent with experimental evidence. Theoretical calculations utilizing Monte Carlo (MC) and Molecular Dynamic (MD) simulation models revealed that the produced foams had an outstanding affinity for methylene blue, as shown by strongly negative adsorption energy values indicating strong interactions with adsorbate surfaces. Based on the calculated chemical hardness values for the adsorbent, adsorbate, and the complex system, it can be inferred that the adsorbent system demonstrates a higher level of hardness in comparison to the adsorbate.
  • Küçük Resim Yok
    Öğe
    DFT computation-assisted design and synthesis of trisodium nickel triphosphate: Crystal structure, vibrational study, electronic properties and application in wastewater purification
    (Elsevier, 2025) Zerrouk, Mohammed; Er-rajy, Mohammed; Azzaoui, Khalil; Sabbahi, Rachid; Hanbali, Ghadir; Jodeh, Shehdeh; Alshahateet, Solhe F.
    The compound trisodium nickel triphosphate, Na3NiP3O10.12H2O, reported by Azzaoui et al., was successfully resynthesized and recharacterized in this study using the wet chemistry method. Its crystal structure was confirmed through infrared spectroscopy and X-ray diffraction. Thermal stability was assessed using thermogravimetric analysis (TGA) and differential thermal analysis (DTA). The SEM image shows and confirms the micropores and a rough surface and then BET analysis reveals a high surface area of 13.7040 m2/g and significant microporosity. The optimal molecular geometry and infrared intensity were calculated using Density Functional Theory (DFT) with the B3LYP functional and LanL2DZ basis set. The compound was tested as an adsorbent for methylene blue dye in aqueous solution. Adsorption studies showed that Na3NiP3O10.12H2O gave a 93.75% removal efficiency confirming its effectiveness as an adsorbent. The adsorption kinetics were best described by a pseudo-second-order model, exhibiting a higher correlation coefficient compared to the pseudo- first-order model. Equilibrium adsorption data fit well with the Langmuir isotherm, indicating monolayer adsorption behavior. Additionally, DFT calculations were performed to investigate the interactions governing the adsorption process on trisodium nickel triphosphate. The electronic density of states and the electronic band structure of the optimized compound were also analyzed to provide further insights into its adsorption mechanism. Hirshfeld surfaces (HS) and their corresponding two-dimensional fingerprint plots were employed to analyze and quantify the percentage contributions of various intermolecular interactions within the crystal packing.