A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions

Khnifira, M.; Boumya, W.; Abdennouri, Mohamed; Sadiq, M.; Achak, M.; Serdaroğlu, Goncagül; Kaya, Savaş; Şimşek, Selçuk; Barka, Noureddine

doi:10.1016/j.ijbiomac.2020.10.228

Cited by 68 publications

(12 citation statements)

References 48 publications

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“…The neat ZnO exhibited diffraction angle (2θ) at 31.71°, 34.44°, 36.05°, 47.42°, 56.48°, 62.69°, 66.28°, 67.70°, 68.88°, 72.45° and 77.04° corresponding to the (100), (002), (101), (102), (110), (103), (200), (112), (201), (004) and (202) characteristic reflection planes of zincite crystal structure of ZnONPs respectively (JCPDS file no: 36‐1451) [40] . Further, the appearance of new diffraction peak for CS‐ZnONPs at angle 2θ=20.1° corresponding to the (110) crystallographic plane was noticed [41] . Meanwhile, the crystallite size of the CS‐ZnO was found to be 58 nm calculated by Debye Scherer formula,

(D = 0.9 λ / β c o s θ

ere, λ is wavelength of x‐ray, β is half maximum line width, and θ is the Bragg's angle).…”

Section: Characterization Of Cs‐znonpsmentioning

confidence: 93%

“…[40] Further, the appearance of new diffraction peak for CS-ZnONPs at angle 2θ = 20.1°corresponding to the (110) crystallographic plane was noticed. [41] Meanwhile, the crystallite size of the CS-ZnO was found to be 58 nm calculated by Debye Scherer formula, ðD ¼ 0:9l=bcosqere, λ is wavelength of x-ray, β is half maximum line width, and θ is the Bragg's angle).…”

Section: Ft-ir Analysismentioning

confidence: 99%

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Chitosan‐ZnO: An Efficient and Recyclable Polymer Incorporated Hybrid Nanocatalyst to Synthesize Tetrahydrobenzo[b]pyrans and Pyrano[2,3‐d]pyrimidinones under Microwave Expedition

et al. 2022

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The innovation of facile, efficient and mild procedures utilizing contemptible, conveniently separable and reusablesolid catalysts that overcome obstacles are invariably in demand. Hence, a straightforward one-pot multicomponent reaction (MCR) and an expedient procedure for the synthesis of pyran annulated heterocycles 5 a-k and 6 l-v is developed using Chitosan-Zinc oxide (CS-ZnO) hybrid nanocatalyst. Use of aqueous medium is one of the major highlight of the present protocol. This protocol renders ease of operation, facile work up and magnified yields (90-95 %) as well as explores the use of modified polymeric substrates in the organic synthesis.

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(D = 0.9 λ / β c o s θ

ere, λ is wavelength of x‐ray, β is half maximum line width, and θ is the Bragg's angle).…”

Section: Characterization Of Cs‐znonpsmentioning

confidence: 93%

Section: Ft-ir Analysismentioning

confidence: 99%

Chitosan‐ZnO: An Efficient and Recyclable Polymer Incorporated Hybrid Nanocatalyst to Synthesize Tetrahydrobenzo[b]pyrans and Pyrano[2,3‐d]pyrimidinones under Microwave Expedition

et al. 2022

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“…Various molecular dynamics simulation (MD) of phthalocyanines have been studied in the literature. Here, MD simulations of compound 3 [22] were performed. The interaction parameter electronegativity (χ) was computated to express the energy presenting the negative interactions occurring in metal complexes.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of axially silicon phthalocyanine substituted with bis- (3,4-dimethoxyphenethoxy) groups and energy features, charge density analysis and molecular docking studies

Solğun

Tanrıverdı

Yıldıko

et al. 2022

Preprint

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Axially bis-substituted silicon phthalocyanine was synthesized from the reaction of 2-(3,4-dimethoxy phenyl) ethanol and SiPcCl2. The structure of the compound was justified by FT-IR, 1H NMR, 13C NMR, UV-Vis, and mass spectra. The conglomeration action of the phthalocyanine compound was determined by UV-visible spectra at different concentrations and in different solvents. Some parameters of this axial silicon phthalocyanine compound were investigated by computational chemistry. Structural optimization of axial silicon phthalocyanine substituted with compound, HOMO-LUMO energies and MEP maps was performed by density functional theory (DFT) studies. In addition, a chemical bond analysis of the molecule was performed with quantum theory atom in molecules (QTAIM). Finally, a molecular docking study was applied to this new phthalocyanine molecule in its binding mechanism.

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“…Besides, theses hydrogels have shown great potential for the removal of hazardous substances such as textile dyes and heavy metal ions (Al‐Mubaddel et al, 2016; Al‐Mubaddel et al, 2017; Reyes‐Ruiz et al, 2020). Previously, chitosan has shown high efficiency for the removal of textile dyes such as mordant black 11 (Khnifira et al, 2021), acid orange 52 (Hussain et al, 2021), acid blue 25 (Jabli, 2020), acid blue 9 (Pauletto et al, 2020), and reactive red 120 (Jawad et al, 2020).…”

Section: Introductionmentioning

confidence: 99%

Biobased hydrogels and their composite containing MgMOF74 for the removal of textile dyes and wastewater treatment

Caldera‐Villalobos

Claudio‐Rizo

Cabrera‐Munguía

et al. 2022

Water Environment Research

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In this work, we report the synthesis of a biobased hydrogel comprised of collagen, chitosan, and polyurethane for the removal of textile dyes. The adsorption capacity of this hydrogel was improved by adding a magnesium metal-organic framework to the semi-interpenetrating polymer matrix yielding a composite hydrogel. Removal of Bismarck Brown and Congo red was studied, and the experimental results fit Freundlich's model. Both hydrogel formulations were tested for the removal of textiles dyes from wastewaters. The magnesiummetal organic framework improved the efficiency of the biobased hydrogel for the removal of direct and mordant dyes reaching up to 89 ± 2%. The composite hydrogel was tested for the removal of Congo Red in a fixed bed column observing the breakthrough point after 168 min. Also, a flocculant material was prepared from collagen and chitosan and was tested for the removal of direct red dye from wastewater removing up to 80 ± 1%. The pretreated wastewater by coagulation-flocculation was treated by adsorption yielding a global removal efficiency of 99%. Finally, the studied hydrogels are potentially biodegradable being completely degraded by the proteolytic action after 22 days. Practitioner points• Composite hydrogels of collagen, chitosan, and MgMOF74 removed efficiently textile dyes from wastewater in batch systems and fixed bed columns.• A biobased flocculant of collagen and chitosan significantly improved water quality after coagulation flocculation.• Hydrogels were reusable for four cycles, and they can be proteolytically degraded after 22 days.

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A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions

Cited by 68 publications

References 48 publications

Chitosan‐ZnO: An Efficient and Recyclable Polymer Incorporated Hybrid Nanocatalyst to Synthesize Tetrahydrobenzo[b]pyrans and Pyrano[2,3‐d]pyrimidinones under Microwave Expedition

Chitosan‐ZnO: An Efficient and Recyclable Polymer Incorporated Hybrid Nanocatalyst to Synthesize Tetrahydrobenzo[b]pyrans and Pyrano[2,3‐d]pyrimidinones under Microwave Expedition

Synthesis of axially silicon phthalocyanine substituted with bis- (3,4-dimethoxyphenethoxy) groups and energy features, charge density analysis and molecular docking studies

Biobased hydrogels and their composite containing MgMOF74 for the removal of textile dyes and wastewater treatment

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