A joint experimental and theoretical study on Structural, Vibrational and morphological properties of newly synthesized nanocomposites involving Hydroxyapatite-alt-Polyethylene Glycol (HAP/PEG)

•Synthesis and characterization of new nanocomposite materials based on HAP and PEG.•Integrated joint use of spectroscopic techniques on HAP and PEG.•Density functional theory (DFT) computational to predict the structural, optoelectronic properties of HAP and PEG.•HAP/PEG nanocomposite show a high l...

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Bibliographic Details
Published in:Journal of molecular liquids 2023-11, Vol.390 (Part B), p.123192, Article 123192
Main Authors: Bouazzi, Dorsaf, Chérif, Imen, Mehri, Afef, Touati, Houcine, Teresa Caccamo, Maria, Magazù, Salvatore, Ayachi, Sahbi, Clacens, Jean-Marc, Badraoui, Bechir
Format: Article
Language:English
Subjects:
Chemical Sciences
DFT Calculation
Hydroxyapatite
Material chemistry
Nanocomposite
Polyethylene glycol
Raman
XRD
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Summary:•Synthesis and characterization of new nanocomposite materials based on HAP and PEG.•Integrated joint use of spectroscopic techniques on HAP and PEG.•Density functional theory (DFT) computational to predict the structural, optoelectronic properties of HAP and PEG.•HAP/PEG nanocomposite show a high level of molecular stability. In this paper, we report the synthesis and characterization of new nanocomposite materials based on hydroxyapatite (HAP) and polyethylene glycol (PEG) with two different ratios (80/20 and 60/20). The structural properties of the synthesized nanocomposite (HAP/PEG) compound based on chemical composition and morphologicalfeatures of thesurface were analyzed using advanced techniques including X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, Raman spectroscopy and scanning electron microscopy-Energy dispersive spectroscopy (SEM-EDS), which all confirmed the formation of the composite. Furthermore, density functional theory (DFT) computational codes are used, in practice, to predict the structural, optoelectronic properties and quantum chemical parameters of the synthesized nanocomposite compounds. Our results revealed that the nanostructured compositematerials containing the fragile HAP (with a weak hardness value) and the rigid PEG (with a strong hardness value) led to the development of a novel nanocomposite material exhibiting improved hardness compared to pure HAP. Moreover, the HAP/PEG nanocomposite exhibited a high level of molecular stability.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2023.123192