Application of Taguchi method, response surface methodology, DFT calculation and molecular dynamics simulation into the removal of orange G and crystal violet by treated biomass

Heliyon, Journal Year: 2023, Volume and Issue: 9(11), P. e21977 - e21977

Published: Nov. 1, 2023

In this work, the efficiency of treated plant Carpobrotus edulis (TPCE) as an effective biosorbent for removing orange G (OG) and crystal violet (CV) dyes from aqueous solution was investigated. TPCE characterized by FT-IR, Ss, pHz SEM-EDX. The influence parameters such bioadsorbent dose, contact time, initial concentration, temperature pH tested using Taguchi experimental design (TED) with L8 orthogonal array (five in two levels). dose time are main removal CV OG dyes, while effects minimal. maximum under optimal operating conditions 97.93 % 92.68 %, respectively. which at 3 g/L, 10, 20 mg/L, 35 °C, 5 min 15 4, 60 results response surface methodology (RSM) analysis variance (ANOVA) showed that concentration Ci dye most significant factor adsorption a contribution 51.56 %. On other hand, is important percentage 56.41 Density Functional Tight Binding (DFTB) method shows strongly bind adsorbent surface. Monte Carlo molecular dynamics simulations show interactions between reusability biomaterial indicated performance dropped very slightly up to five cycles.

Language: Английский

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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

BMC Chemistry, Journal Year: 2023, Volume and Issue: 17(1)

Published: Nov. 8, 2023

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

Language: Английский

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Biosorption of rhodamine B and sunset yellow dyes on cross-linked chitosan-alginate biocomposite beads: Experimental and theoretical studies

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: 298, P. 139264 - 139264

Published: Jan. 16, 2025

Language: Английский

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Activated Carbons Derived from Brewing Cereal Residues and Pineapple Peelings for Removal of Acid Orange 7 (AO7) Dye

Molecules, Journal Year: 2025, Volume and Issue: 30(4), P. 881 - 881

Published: Feb. 14, 2025

The tremendous increase in agro-industrial waste poses major environmental problems and highlights the need for innovative, sustainable solutions. One promising solution would be converting these organic wastes, such as unvalued pineapple peels (ANA) brewer's grains (ECB), into activated carbons to meet impending challenge of wastewater treatment. In particular, Acid Orange 7 (AO7) is one most widely used synthetic dyes, a significant portion which ends up water, posing health with limiting decentralized cost-effective To address two challenges, we investigated best conditions wastes alternative (named CA-ANA CA-ECB) AO7 dye removal under representative adsorption conditions. Extensive characterization (SEM, EDX, XRD, BET) revealed an amorphous, mesoporous structure specific surface areas 1150-1630 m2 g-1, outperforming majority other biomass-derived reported removal. Adsorption followed pseudo-second-order kinetics Langmuir isotherm, record efficiencies 90-99% concentrations 25-35 mg L-1 batch reactor, driving forces being electrostatic attraction, π-π interactions, hydrogen bonding. These results undoubtedly highlight potential current waste-derived solutions efficient

Language: Английский

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Adsorption of Linuron by the chitosan-bentonite composite: Kinetic, thermodynamic, and theoretical studies

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115160 - 115160

Published: March 1, 2025

Language: Английский

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