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    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.
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    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.
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    Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach
    (Mdpi, 2022) Algarra, Manuel; Jodeh, Shehdeh; Aqel, Israa; Hanbali, Ghadir; Radi, Smaail; Tighadouini, Said; Alkowni, Raed
    This study aimed to remove carbamazepine from aqueous solutions, using functional silica phenylamine (SiBN), which is characterized and showed excellent chemical and thermal stability. Adsorbents based on silica were developed due to their unusually large surface area, homogenous pore structure, and well-modified surface properties, as silica sparked tremendous interest. It was determined to develop a novel silica adsorbent including phenylamine and amide (SiBCON). The adsorbents obtained were analyzed by various spectroscopy devices, including SEM, FT-IR and TGA analysis. The maximum removal rates for carbamazepine were 98.37% and 98.22% for SiBN and SiBCON, respectively, when optimized at room temperature, pH 9.0, initial concentration of 10 mg center dot L-1 and contact time of 15 min. Theoretical tools are widely used in the prediction of the power of interactions between chemical systems. The computed data showed that new amine modified silica is quite effective in terms of the removal of carbamazepine from aqueous solution. Calculation binding energies and DFT data showed that there is a powerful interaction between amine-modified silica and carbamazepine.
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    Zeolite/Cellulose Acetate (ZCA) in Blend Fiber for Adsorption of Erythromycin Residue From Pharmaceutical Wastewater: Experimental and Theoretical Study
    (Frontiers Media Sa, 2021) Jodeh, Shehdeh; Erman, Israa; Hamed, Othman; Massad, Younes; Hanbali, Ghadir; Samhan, Subhi; Dagdag, Omar
    The expanding amount of remaining drug substances in wastewater adversely affects both the climate and human well-being. In the current investigation, we developed new cellulose acetic acid derivation/zeolite fiber as an effective technique to eliminate erythromycin (ERY) from wastewater. The number of interchangeable sites in the adsorbent structures and the ratio of ERY to the three adsorbents were identified as the main reasons for the reduction in adsorption as the initial ERY concentrations increased. Additionally, for all adsorbents, the pseudo-second-order modeling showed better fitting for the adsorption than the pseudo-first-order modeling. However, the findings obtained in the pseudo-first-order model were still enough for explaining the sorption kinetics of ERY, showing that the surface displayed all chemisorption and physi-sorption adsorption processes by both adsorbents. The R (2) for the second order was very close to 1 for the three adsorbents in the case of pseudo-second-order. The adsorption capacity reached 17.76 mg/g. The three adsorbents showed negative values of Delta H, and these values were -6,200, -8,500, and -9600 kJ/mol for zeolite, CA, and ZCA, respectively, and this shows that the adsorption is exothermic. The desorption analysis shows no substantial loss of adsorption site after three trials, indicating higher stability and resilience of the three adsorbents, indicating a strong repeatability of their possible use in adsorption without contaminating the environment. In addition, the chemical attitude and possible donor-acceptor interactions of ERY were assessed by the quantum chemical parameters (QCPs) and NBO analysis performed, at the HF/6-311G** calculations.