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article · BMC Chemistry

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

202320 citationsOpen accessMohamed I University

In plain language

A composite material combining hydroxyapatite and polyethylene glycol 6000 was developed using a dissolution-precipitation method to purify wastewater containing toxic metal ions. Structural and morphological analyses confirmed the successful preparation of the composite. In batch adsorption experiments, the material successfully removed lead ions and other hazardous metals from sewage. Operational conditions such as contact time, temperature, pH, adsorbent dose, and metal concentration were examined to determine optimum performance. The composite achieved a maximum adsorption capacity of 67 milligrams per gram for lead, outperforming pure hydroxyapatite, which reached 60 milligrams per gram. The uptake behaviour aligns with monolayer adsorption and pseudo-second-order kinetics. Thermodynamic analyses demonstrated spontaneous metal binding, while molecular dynamic and computational modelling confirmed strong binding affinity between the composite surface and lead ions, particularly when the polymer component is deprotonated.

Key takeaways

  • A hydroxyapatite and polyethylene glycol 6000 composite was prepared using a dissolution-precipitation synthesis method.
  • The composite showed a maximum lead adsorption capacity of 67 milligrams per gram, exceeding the 60 milligrams per gram achieved by hydroxyapatite alone.
  • Adsorption follows a pseudo-second-order kinetic model and corresponds to monolayer coverage described by the Langmuir isotherm.
  • Thermodynamic data and molecular dynamic simulations confirm spontaneous and strong interactions between the composite and lead ions.

Why it matters

Contamination of water by hazardous metals like lead poses severe environmental and public health risks. Finding effective materials to capture these pollutants is vital for cleaner water systems. This research presents an enhanced composite adsorbent that captures toxic metals more efficiently than conventional hydroxyapatite, offering an effective option for treating contaminated wastewater streams.

Commercialisation angle

The material could enable enhanced water treatment technologies for wastewater facilities and industrial operators needing to remove toxic metals like lead from effluents. As the research is based on laboratory batch experiments and computational simulations, it represents early-stage development that would require further testing at scale before commercial use.

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Abstract

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 Pb 2+ 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 Pb 2+ with highly negative adsorption energy values indicating vigorous interactions of Pb 2+ with the adsorbate surfaces.

Research topics

  • Adsorption and biosorption for pollutant removal
  • Recycling and Waste Management Techniques
  • Extraction and Separation Processes

Sustainable Development Goals

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DOI: 10.1186/s13065-023-01061-7

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