Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations

Allangawi, Abdulrahman; Aljar, Mona A. Aziz; Ayub, Khurshid; El-Fattah, Ahmed Abd; Mahmood, Tariq

doi:10.1016/j.jmgm.2023.108468

Cited by 22 publications

(5 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As methylene blue ionizes in aqueous solution, it usually assumes a cationic state (MB + ). MB + is covered by a large red area, as expected, indicating its strong electrophilic effect [61,63]. In addition, the intermediate region of the hydrochar model shows a nucleophilic blue color due to the delocalized region of conjugated π-electrons and the presence of highly electronegative carbon atoms [61].…”

Section: Dft Calculationsupporting

confidence: 65%

“…As -COOH and -C=O carry more local negative charge, they can provide greater reactivity for the adsorption of cations [64], which is consistent with the MEP and XPS analysis. In addition, compared with the MB with a total charge of 1 e before adsorption, 0.127 e of charge was transferred from the modified hydrochar to MB after adsorption, and the charge transfer confirms the formation of strong chemical bonds between the modified hydrochar and the MB [63,65]. The charge distribution of each atom on the modified hydrochar and MB was further analyzed using the Mulliken charge (Figure 10).…”

Section: Dft Calculationmentioning

confidence: 97%

See 1 more Smart Citation

Simple Alkali-Modified Persimmon Peel–Montmorillonite Composite Hydrochar for Rapid and Efficient Removal of Methylene Blue

Chai

Gao

et al. 2023

Sustainability

View full text Add to dashboard Cite

Modified persimmon peel–montmorillonite composites (PMHC-KOH/NaHCO3) for efficient and rapid removal of methylene blue (MB) were synthesized using hydrothermal carbonization and simple alkali impregnation. The surface properties and material compositions of the hydrochars were determined with SEM, zeta potential, and XRD, and the adsorption mechanism of MB on two modified hydrochars was analyzed with FTIR, XPS, and DFT calculation. The results showed that modified hydrochars with a rough surface structure and rich oxygen-containing groups exhibited a strong affinity for MB, and the adsorption capacity of PMHC-NaHCO3 and PMHC-KOH for MB reached 121.28 mg/g and 278.41 mg/g, respectively, with PMHC-KOH achieving more rapid adsorption of MB, at a rate of 0.043 g/mg/min. After five adsorption/desorption cycles, the two modified hydrochars still maintained a high adsorption rate of MB (92.32%/98.43%). The excellent adsorption performance of the modified hydrochars was attributed to hydrogen bonding, π-π interaction, electrostatic attraction, and ion exchange. DFT calculations revealed that oxygen-containing groups of the modified hydrochars played an important role in the adsorption of MB and confirmed that electrostatic attraction, hydrogen bonding, and π-π interactions were the key forces for rapid and efficient adsorption of MB. The prepared adsorbents gave full play to the regenerative applicability of agricultural waste, the simple alkali impregnation method eliminated the need for the additional cost of pyrolysis and activation, and their application in MB adsorption realized the treatment of waste with waste.

show abstract

Section: Dft Calculationsupporting

confidence: 65%

Section: Dft Calculationmentioning

confidence: 97%

Simple Alkali-Modified Persimmon Peel–Montmorillonite Composite Hydrochar for Rapid and Efficient Removal of Methylene Blue

Chai

Gao

et al. 2023

Sustainability

View full text Add to dashboard Cite

show abstract

“…This aligns with the reported spontaneous behavior observed in the removal of methylene blue using alginate, where the ΔG is measured at À97.58 kcal/mol. 35 The enthalpy change (ΔH) provides insights into the strength of intermolecular interactions during oil absorption. Our findings revealed ΔH values of À55.75 kcal/ mol for PE/hexane-n-hexadecane and À66.11 kcal/mol for PE/PU-n-hexadecane complexes at 298.15 K. Both complexes exhibited negative ΔH values, indicating exothermic adsorption.…”

Section: Electronic and Thermodynamic Studymentioning

confidence: 99%

Computational investigation of the interaction mechanisms of low‐density polyethylene (LDPE)/polyurethane and low‐density polyethylene (LDPE)/hexane systems as absorbents for oil spill remediation: A DFT study

Odera,

Ezika,

Adekoya

et al. 2024

Polymer Engineering & Sci

View full text Add to dashboard Cite

The escalating frequency of oil spill incidents and industrial wastewater discharges necessitates the development of effective remediation strategies. In this study, we conduct a comprehensive computational investigation using density functional theory (DFT) to elucidate the interaction mechanisms within polyethylene (PE) combined with polyurethane (PU) and hexane. The study focuses on adsorption energies, intermolecular interactions, miscibility, and electronic properties, providing a molecular‐level understanding crucial for designing advanced absorbent materials. The investigation reveals that the low‐density polyethylene/polyurethane (LDPE/PU) system exhibits significantly higher adsorption energies (−12.87 kcal/mol) compared to PE/hexane (−7.66 kcal/mol), indicating a robust binding affinity. This discrepancy underscores the superior performance of PE/PU as an absorbent material. The enthalpy results, with ∆H values of −55.75 kcal/mol for PE/hexane‐n‐hexadecane and −66.11 kcal/mol for PE/PU‐n‐hexadecane complexes at 298.15 K, support exothermic adsorption. The more exothermic ∆H for PE/PU indicates stronger interactions during oil absorption than PE/hexane. Additionally, Gibbs free energy change (∆G) values affirm a more favorable process for PE/PU, exhibiting a lower ∆G (−42.54 kcal/mol) compared to PE/hexane (−34.79 kcal/mol). Non‐covalent interaction (NCI) studies confirm the importance of van der Waals forces in both systems, validating their role in the adsorption process. Miscibility studies indicate limited interactions, with PE/PU showing positive enthalpy of mixing. Electronic study demonstrates PE/PU's higher energy gap of 9.19 eV, correlating with superior performance. This research contributes to the fundamental understanding of oil absorption processes and informs the design and optimization of environmentally sustainable and efficient oil‐absorbing materials for remediation applications.Highlights DFT explores polymeric systems, PE/PU and PE/hexane, for oil absorbent. PE/PU excels with −12.87 kcal/mol adsorption energy, surpassing PE/hexane (−7.66 kcal/mol). NCI validates van der Waals forces in both systems, crucial for effective adsorption. Miscibility studies reveal limited interactions. PE/PU's superior 9.19 eV energy gap signifies enhanced absorbent performance. PE/PU excels as an oil‐absorbent material, underlining its overall superiority.

show abstract

“…A higher energy difference between HOMO and LUMO orbitals (E gap ) generally indicates that the molecule tends to be stable and resistant to intramolecular interactions. This suggests that the electrons are strongly localized in specific orbitals, limiting their interactions with other surrounding molecules [56,57]. The energy values of the HOMO (Na-alginate) and LUMO (Na-alginate) orbitals, as well as the HOMO (PEG) and LUMO (PEG) orbitals, are −1.96 eV, −5.20 eV, −0.26 eV, and 0.06 eV, respectively.…”

Section: Homo-lumo Analysismentioning

confidence: 99%

“…Combining this information, it is possible to speculate that interactions between Na-alginate and PEG could be influenced by differences in electron distribution. For example, the electron-rich regions of PEG could interact with the less electron-dense regions of Na-alginate, creating electrostatic interactions or hydrogen bonds [56].…”

Section: Mep Mappingmentioning

confidence: 99%

Rheological Properties and Inkjet Printability of a Green Silver-Based Conductive Ink for Wearable Flexible Textile Antennas

Boumegnane,

Douhi,

Batine

et al. 2024

Sensors

View full text Add to dashboard Cite

The development of e-textiles necessitates the creation of highly conductive inks that are compatible with precise inkjet printing, which remains a key challenge. This work presents an innovative, syringe-based method to optimize a novel bio-sourced silver ink for inkjet printing on textiles. We investigate the relationships between inks’ composition, rheological properties, and printing behavior, ultimately assessing the electrical performance of the fabricated circuits. Using Na–alginate and polyethylene glycol (PEG) as the suspension matrix, we demonstrate their viscosity depends on the component ratios. Rheological control of the silver nanoparticle-laden ink has become paramount for uniform printing on textiles. A specific formulation (3 wt.% AgNPs, 20 wt.% Na–alginate, 40 wt.% PEG, and 40 wt.% solvent) exhibits the optimal rheology, enabling the printing of 0.1 mm thick conductive lines with a low resistivity (8 × 10−3 Ω/cm). Our findings pave the way for designing eco-friendly ink formulations that are suitable for inkjet printing flexible antennas and other electronic circuits onto textiles, opening up exciting possibilities for the next generation of E-textiles.

show abstract

Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations

Cited by 22 publications

References 56 publications

Simple Alkali-Modified Persimmon Peel–Montmorillonite Composite Hydrochar for Rapid and Efficient Removal of Methylene Blue

Simple Alkali-Modified Persimmon Peel–Montmorillonite Composite Hydrochar for Rapid and Efficient Removal of Methylene Blue

Computational investigation of the interaction mechanisms of low‐density polyethylene (LDPE)/polyurethane and low‐density polyethylene (LDPE)/hexane systems as absorbents for oil spill remediation: A DFT study

Rheological Properties and Inkjet Printability of a Green Silver-Based Conductive Ink for Wearable Flexible Textile Antennas

Contact Info

Product

Resources

About