Removal of methylene blue dye by adsorption onto Natural Muscovite Clay: experimental, theoretical and computational investigation

Amrhar, Otheman; Berisha, Avni; Gana, L. El; Nassali, Hakima; Elyoubi, M.S.

doi:10.1080/03067319.2021.1897119

Cited by 37 publications

(23 citation statements)

References 94 publications

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“…11 a). As known, the most nucleophilic sites in investigated compounds have the highest value of , while the highest value of reveals the most electrophilic site in TMP compound [ 59 ], see panels b and c of Fig. 11 .…”

Section: Resultsmentioning

confidence: 72%

“…In the simulations the modified silica surface box is filled with 1 TMP and 650 water molecules. Prior to the MD stage, the geometry was optimized using the Force module built into the Biovia software (tolerance for energy convergence of 1 × 10–5 kcal/mol; atom-based summation method for both electrostatic and van der Waals interactions with a cutoff distance of 15.5, a spline width of 1, and a 0.5 buffer; atom-based summation method for both electrostatic and van der Waals interactions with a cutoff distance of 15.5, a s MD was done at 25 °C with a 1 ns simulation duration using the Constant volume/constant temperature (NVT) canonical ensemble (using a 1 fs time step) [ 59 ]. The Berendsen thermostat maintains the T control.…”

Section: Resultsmentioning

confidence: 99%

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Experimental and theoretical study for removal of trimethoprim from wastewater using organically modified silica with pyrazole-3-carbaldehyde bridged to copper ions

et al. 2022

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Background Human and veterinary antibiotics are typically discharged as parent chemicals in urine or feces and are known to be released into the environment via wastewater treatment plants (WWTPs). Several research investigations have recently been conducted on the removal and bioremediation of pharmaceutical and personal care products (PPCPs) disposed of in wastewater. Results SiNP-Cu, a chelating matrix, was produced by delaying and slowing 1.5-dimethyl-1H-pyrazole-3-carbaldehyde on silica gel from functionalized with 3-aminopropyltrimethoxysilane. The prepared sorbent material was characterized using several techniques including BET surface area, FT-IR spectroscopy, Scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and nitrogen adsorption–desorption isotherm. The pseudo-second-order model provided the best correlation due to the big match between the experimental and theoretical of different adsorption coefficients. The Langmuir and Freundlich adsorption models were used and the study showed a better match with the Freundlich model with a capacity of removal reached up to 420 mg g−1. The removal capacity was dependent on pH and increased by increasing pH. The removal percentage reached 91;5% at pH = 8. The adsorbent demonstrated a high percentage removal of TMP, reaching more than 94% when increased pH. The sample was simply regenerated by soaking it for a few minutes in 1 N HCl and drying it. The sorbent was repeated five times with no discernible decrease in removal capacity. The thermodynamic study also showed endothermic, increasing randomness and not spontaneous. The free energy was 2.71 kJ/mol at 320 K. The findings of the DFT B3LYP/6–31 + g (d, p) local reactivity descriptors revealed that nitrogen atoms and π-electrons of the benzene and pyrimidine rings in the TMP are responsible for the adsorption process with the SiNP surface. The negative values of the adsorption energies obtained by molecular dynamic simulation indicated the spontaneity of the adsorption process. Conclusion The global reactivity indices prove that TMP is stable and it can be removed from wastewater using SiNP surface. The results of the local reactivity indices concluded that the active centers for the adsorption process are the nitrogen atoms and the π-electrons of the pyrimidine and benzene rings. Furthermore, the positive value of the maximum charge transfer number (ΔN) proves that TMP has a great tendency to donate electrons to SiNP surface during the process of adsorption.

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Section: Resultsmentioning

confidence: 72%

Section: Resultsmentioning

confidence: 99%

Experimental and theoretical study for removal of trimethoprim from wastewater using organically modified silica with pyrazole-3-carbaldehyde bridged to copper ions

et al. 2022

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“…The interaction of the adsorbate ions Pb 2+ with the modified cellulose surface enables the calculation of this method's adsorption energetics. This is performed quantitatively by use the equation below to determine the adsorption energy (Eads) [ 71 – 77 ] : where is the total energy of the simulated adsorption system, and is the total energy of the adsorbate ions.…”

Section: Resultsmentioning

confidence: 99%

Cellulose polymers with β-amino ester pendant group: design, synthesis, molecular docking and application in adsorption of toxic metals from wastewater

et al. 2022

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Background Cellulose polymers with multidentate chelating functionalities that have high efficiency for toxic metal ions present in water were designed, synthesized, and analyzed. The synthesis was carried out by reacting microcrystalline cellulose extracted from the solid waste of the olive industry with tert-Butyl acetoacetate (Cell-AA), produced cellulose with β-ketoester functionality was then reacted with aniline and the amino acid glycine to produce Cell-β-AN and Cell-β-GL, respectively. Results The adsorption efficiency of the three polymers toward Pb(II) and various toxic metal ions present in sewage was evaluated as a function of adsorbent dose, time, temperature, pH value, and initial ion concentration to determine optimum adsorption conditions. The three polymers showed excellent efficiency toward about 20 metal ions present in a sewage sample collected from the sewer. The adsorption process follows the Langmuir adsorption isotherm model with a second-order of adsorption rate, the calculated qe values (2.675, 15.252, 20.856 mg/g) were close to the experimental qe values (2.133, 13.91, 18.786 mg/g) for the three polymers Cell-AA, Cell-β-AG and Cell-β-AN, respectively. Molecular Dynamic (MD) and Monte Carlo (MC) simulations were performed on the three polymers complexed with Pb(II). Conclusion The waste material of the olive industry was used as a precursor for making the target cellulose polymers with β-Amino Ester Pendant Group. The polymer was characterized by SEM, proton NMR, TGA, and FT-IR spectroscopy. The efficacy of adsorption was quantitative for metal ions present in a real sample of wastewater and the efficiency didn’t drop even after 7 cycles of use. The results indicate the existence of strong complexation. The thermodynamic study results showed a spontaneous bonding between of Pb(II) and the polymers pendant groups expressed by the negative value of the Gibbs free energy.

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“…The distribution of the adsorption energies as shown in the Figure 12 (b) are in range -5 to -95 kcal/mol depending on the contact con gurations among TMP and modi ed silica surface. MD is primarily concerned with monitoring the overall dynamics of the process (Amrhar, Berisha et al 2021). The small temperature drift on the graph in Figure S3 (c) shows that the equilibrium con guration has been reached.…”

Section: Theoretical Resultsmentioning

confidence: 99%

“…The Monte Carlo simulations (Figure12 (b)) show that the TMP molecule adsorbs extensively on the modi ed silica surface, which is consistent with the experimental ndings. The adsorption's negative value indicates the adsorption process' spontaneity on this adsorbent[43]. FigureS1 (a-d) in the ESI depicts the energies during the attendance of the lowest energy position, The graph shows temperature control from MD during the interaction of the TMP molecule onto modi ed silica surface, and the interaction energy of the TMP molecule onto modi ed silica surface during MD, respectively.…”

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confidence: 99%

Experimental and Theoretical Study For Removal of Trimethoprim (TMP) From Wastewater Using Organically Modified Silica With Pyrazole-3-Carbaldehyde Bridged To Copper Ions

Jodeh

Jaber

Hanbali

et al. 2021

Preprint

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BackgroundHuman and veterinary antibiotics are typically discharged as parent chemicals in urine or feces and are known to be released into the environment via wastewater treatment plants (WWTPs). Several research investigations have recently been conducted on the removal and bioremediation of pharmaceutical and personal care products (PPCPs) disposed in wastewater. ResultsSiNP-Cu, a chelating matrix, was produced by delaying and slowing 1.5-dimethyl-1H-pyrazole-3-carbaldehyde on silica gel from functionalized with 3-aminopropyltrimethoxysilane. The prepared sorbent material was characterized using several techniques including BET surface area, FT-IR spectroscopy, Scanning electron microscopy (SEM), Thermogravimetric analysis (TGA), and nitrogen adsorption-desorption isotherm. The pseudo-second-order model provided the best correlation due to the big match between the experimental and theoretical of different adsorption coefficients. The Langmuir and Freundlich adsorption models were used and the study showed better match with Fruendlich model. The removal capacity was depending on pH and increased by increasing pH The adsorbent demonstrated a high percentage removal of TMP, reaching more than 94 %. The sample was simply regenerated by soaking it for a few minutes in 1N HCl and drying it. The sorbent was repeated five times with no discernible decrease in removal capacity. Thermodynamic study also showed endothermic, increasing randomness and not spontaneous in nature. The findings of the DFT B3LYP/6-31+g (d,p) local reactivity descriptors revealed that nitrogen atoms and p-electrons of the benzene and pyrimidine rings in the TMP are responsible for the adsorption process with the SiNP surface. The negative values of the adsorption energies obtained by molecular dynamic simulation indicated the spontaneity of the adsorption process. ConclusionThe global reactivity indics prove that TMP is stable and it can be removed from wastewater using SiNP surface. The results of the local reactivity indices concluded that the active centers for the adsorption process are the nitrogen atoms and the p-electrons of the pyrimidine and benzene rings. Furthermore, the positive value of the maximum charge transfer number (DN) proves that TMP has a great tendency to donate electrons to SiNP surface during the process of adsorption.

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Removal of methylene blue dye by adsorption onto Natural Muscovite Clay: experimental, theoretical and computational investigation

Cited by 37 publications

References 94 publications

Experimental and theoretical study for removal of trimethoprim from wastewater using organically modified silica with pyrazole-3-carbaldehyde bridged to copper ions

Experimental and theoretical study for removal of trimethoprim from wastewater using organically modified silica with pyrazole-3-carbaldehyde bridged to copper ions

Cellulose polymers with β-amino ester pendant group: design, synthesis, molecular docking and application in adsorption of toxic metals from wastewater

Experimental and Theoretical Study For Removal of Trimethoprim (TMP) From Wastewater Using Organically Modified Silica With Pyrazole-3-Carbaldehyde Bridged To Copper Ions

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