Synthesis of hydroxyapatite/polyethylene glycol 6000 composites by novel dissolution/precipitation method: optimization of the adsorption process using a factorial design: DFT and molecular dynamic

K Azzaoui; S Jodeh; E Mejdoubi; B Hammouti; M Taleb; G Ennabety; A Berisha; M Aaddouz; M H Youssouf; S Shityakov; R Sabbahi; M Algarra

doi:10.1186/s13065-023-01061-7

Synthesis of hydroxyapatite/polyethylene glycol 6000 composites by novel dissolution/precipitation method: optimization of the adsorption process using a factorial design: DFT and molecular dynamic

BMC Chem. 2023 Nov 8;17(1):150. doi: 10.1186/s13065-023-01061-7.

Authors

K Azzaoui¹, S Jodeh², E Mejdoubi³, B Hammouti⁴, M Taleb⁵, G Ennabety⁵, A Berisha⁶, M Aaddouz³, M H Youssouf³, S Shityakov⁷, R Sabbahi⁸, M Algarra⁹

Affiliations

¹ Laboratory of Engineering, Electrochemistry, Modeling and Environment, Faculty of Sciences, Sidi Mohamed Ben Abdellah University, 30000, Fez, Morocco. k.azzaoui@yahoo.com.
² Department of Chemistry, An-Najah National University, Nablus, Palestine. sjodeh@najah.edu.
³ Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed First University, 60000, Oujda, Morocco.
⁴ Euro-Mediterranean University of Fes, BP 15, 30070, Fes, Morocco.
⁵ Laboratory of Engineering, Electrochemistry, Modeling and Environment, Faculty of Sciences, Sidi Mohamed Ben Abdellah University, 30000, Fez, Morocco.
⁶ Department of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000, Prishtina, Kosovo.
⁷ Department of Bioinformatics, Würzburg University, 97074, Würzburg, Germany.
⁸ Laboratory of Development and Valorization of Resources in Desert Zones, Higher School of Technology, Ibn Zohr University, Laayoune, Morocco.
⁹ INAMAT2 - Institute for Advanced Materials and Mathematics. Department of Science, Public University of Navarre, Campus de Arrosadia, 31006, Pamplona, Spain. manuel.algarra@unavarra.es.

Abstract

In this work, we presented a synthesis of a composite based on HAp and PEG 6000 using a new method of synthesis dissolution precipitation to be applied for application of wastewater purification from toxic metal ions. Multiple characterization methods were used to analyze the morphology and the structure of the well-prepared compounds including FT-IR, Raman, XRD, XPS, TGA and SEM were used to conduct a composite analysis. The adsorption effectiveness of this analysis towards Pb²⁺ and various other hazardous metal ions found in sewage was assessed. Batch experiments were conducted to optimize the various operational parameters including adsorbent dose, temperature, pH, contact time, and initial concentration. The Langmuir isotherm was used to fit the data, and it predicted monolayer adsorption with a maximum capacity of 67 mg g^-1 for HAP PEG600 and 60 mg g^-1 for HAp. A pseudo-second-order equation fits the adsorption process well (0.961-0.971). The thermodynamic data support the spontaneous metal bonding to the composite receptor sites. Theoretical calculations showed that the interaction strength is very strong and gets stronger when the PEG6000 is deprotonated. The results presented here are supported by evidence acquired from experiments. Theoretical computation using Monte Carlo (MC) and Molecular Dynamic (MD) simulation models showed excellent affinity of prepared foams for the model ion Pb²⁺ with highly negative adsorption energy values indicating vigorous interactions of Pb²⁺ with the adsorbate surfaces.

Keywords: Adsorption; Factorial design; Hydroxyapatite; Molecular dynamic; Pollution, Precipitation.