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

Azzaoui, Khalil; Jodeh, Shehdeh; Mejdoubi, E.; Hammouti, B.; Taleb, M.; Ennabety, G.; Berisha, Avni; Aaddouz, M.; Youssouf, M. H.; Shityakov, S.; Sabbahi, R.; Algarra González, Manuel

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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

dc.contributor.author	Azzaoui, Khalil
dc.contributor.author	Jodeh, Shehdeh
dc.contributor.author	Mejdoubi, E.
dc.contributor.author	Hammouti, B.
dc.contributor.author	Taleb, M.
dc.contributor.author	Ennabety, G.
dc.contributor.author	Berisha, Avni
dc.contributor.author	Aaddouz, M.
dc.contributor.author	Youssouf, M. H.
dc.contributor.author	Shityakov, S.
dc.contributor.author	Sabbahi, R.
dc.contributor.author	Algarra González, Manuel
dc.contributor.department	Ciencias	es_ES
dc.contributor.department	Zientziak	eu
dc.contributor.department	Institute for Advanced Materials and Mathematics - INAMAT2	en
dc.date.accessioned	2023-11-15T18:02:05Z
dc.date.available	2023-11-15T18:02:05Z
dc.date.issued	2023
dc.date.updated	2023-11-15T17:18:42Z
dc.description.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.	en
dc.format.mimetype	application/pdf	en
dc.format.mimetype	application/msword	en
dc.identifier.citation	Azzaoui, K., Jodeh, S., Mejdoubi, E., Hammouti, B., Taleb, M., Ennabety, G., Berisha, A., Aaddouz, M., Youssouf, M. H., Shityakov, S., Sabbahi, R., Algarra, M. (2023) 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 Chemistry, 17, 1-15. https://doi.org/10.1186/s13065-023-01061-7.	en
dc.identifier.doi	10.1186/s13065-023-01061-7
dc.identifier.issn	2661-801X
dc.identifier.uri	https://academica-e.unavarra.es/handle/2454/46781
dc.language.iso	eng	en
dc.publisher	BMC	en
dc.relation.ispartof	BMC Chemistry 2023, 17(1), 150	en
dc.relation.publisherversion	https://doi.org/10.1186/s13065-023-01061-7
dc.rights	© The Author(s) 2023. This article is licensed under a Creative Commons Attribution 4.0 International License.	en
dc.rights.accessRights	info:eu-repo/semantics/openAccess
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/
dc.subject	Hydroxyapatite	en
dc.subject	Adsorption	en
dc.subject	Factorial design	en
dc.subject	Molecular dynamic	en
dc.subject	Pollution	en
dc.subject	Precipitation	en
dc.title	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	en
dc.type	info:eu-repo/semantics/article
dc.type.version	Versión publicada / Argitaratu den bertsioa	es
dc.type.version	info:eu-repo/semantics/publishedVersion	en
dspace.entity.type	Publication
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relation.isAuthorOfPublication.latestForDiscovery	ac68d8d5-2b22-478e-878b-bb0893409ddf