Investigation of the anionic polyacrylamide as a potential adsorbent of crystal violet dye from aqueous solution: Equilibrium, kinetic, thermodynamic, DFT, MC and MD approaches

Lebkiri, İmane; Abbou, Brahim; Hsissou, Rachid; Safi, Zaki; Sadiku, Makfire; Berisha, Avni; Amri, Abdelhay El; Essaadaoui, Youness; Kadiri, Lamya; Lebkiri, Ahmed; Rifi, El Housseine

doi:10.1016/j.molliq.2023.121220

Cited by 42 publications

(12 citation statements)

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“…Our study’s well regulated temperature conditions were crucial in allowing for a detailed analysis of molecule motion and interaction. Our confidence in the accuracy of the data we’ve collected and in the validity of the observations we’ve made, thanks to the small temperature swings we’ve seen, is further bolstered by the fact that they’re consistent with the simulation’s predictions, as shown in the supporting refs ,, . These results, which are substantiated in references, add substantially to our understanding of the behavior and attributes of the system under the conditions we simulated. ,,, Moreover, computation of the relative concentration of MB (methylene blue) on the respective surfaces, as illustrated in Figure b, lends additional support to our findings.…”

Section: Results and Discussionsupporting

confidence: 74%

“…Adsorption energy associated with this approach can be calculated by analyzing this complex interplay, which is a critical piece of the puzzle. These adsorption energies serve as key indicators, shedding light on the underlying mechanisms governing the system’s behavior. ,, They are also crucial in leading the way for the development of effective adsorption strategies on clay surfaces, not only for MB but for molecules with similar characteristics as shown in Figure a. To quantitatively determine the adsorption energy ( E ads ), we can employ the following equation: ,− E ads = E total − ( E clay + E MB + E water ) where E ads represents the adsorption energy, E total is the total energy of the system, E clay signifies the energy of the clay surface, E MB denotes the energy of the MB molecule, and E water represents the energy of the surrounding water molecules.…”

Section: Results and Discussionmentioning

confidence: 99%

“…These adsorption energies serve as key indicators, shedding light on the underlying mechanisms governing the system's behavior. 53,54,65 They are also crucial in leading the way for the development of effective adsorption strategies on clay surfaces, not only for MB but for molecules with similar characteristics as shown in Figure 17a. To quantitatively determine the adsorption energy (E ads ), we can employ the following equation:…”

Section: Molecular Dynamics and Monte Carlo Simulationsmentioning

confidence: 99%

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Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations

Sellak,

Bensalah,

Ouaddari

et al. 2024

ACS Omega

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The purpose of this research was to learn more about the primary and secondary properties of Moroccan natural clay in an effort to better investigate innovative adsorbents and gain access to an ideal adsorption system. Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy analysis (SEM-EDX) and X-ray fluorescence were employed for identification. SEM revealed clay grains, including tiny particles and unevenly shaped sticks. First-and second-order rate laws, representing two distinct kinetic models, were applied in the kinetic approach. Adsorption of dye MB onto natural clay was studied, and the results agreed with the 2 s order model. The significant correlation coefficients support the inference that the adsorption process was governed by the Langmuir model. Subsequent DFT analyses demonstrated that the methylene blue dye's HOMO and LUMO surfaces are dispersed across most of the dye's components, pointing to a strong interaction with the clay. To determine how the dye might be adsorbed onto the clay, we employed quantum descriptors to locate its most nucleophilic and electrophilic centers. Endothermic reactions are evident during the MB adsorption process on clay, as indicated by the positive values of ΔH 0 and ΔS 0 (70.49 kJ mol −1 of RC and 84.19 kJ mol −1 of OC and 10.45 J mol −1 K −1 of RC and 12.68 mol −1 K −1 of OC, respectively). Additionally dye molecules on the adsorbent exhibit a higher order of distribution than in the solution, indicating that the adsorption process is spontaneous.

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Section: Results and Discussionsupporting

confidence: 74%

Section: Results and Discussionmentioning

confidence: 99%

Section: Molecular Dynamics and Monte Carlo Simulationsmentioning

confidence: 99%

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Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations

Sellak,

Bensalah,

Ouaddari

et al. 2024

ACS Omega

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“…The molecular frontier orbital energy parameters, including E HOMO , E LUMO , E SUM , E GAP , E GAP 2 , I, A, η, S, χ, CP, and ω, were calculated in Gaussian 09. The energy of the highest occupied molecular orbital (E HOMO ) and energy of the lowest unoccupied molecular orbital (E LUMO ) were closely related to the activity of the chemical reaction (Lamya et al, 2021;Amri et al, 2023;Bensalah et al, 2023;Lebkiri et al, 2023). The higher the E HOMO , the stronger the electron-donating capacity of the molecule and vice versa.…”

Section: Calculation Of Parametersmentioning

confidence: 99%

QSAR model and microscopic mechanism analysis of dye removal by coagulation of aluminum chloride under alkaline conditions

Zhang

Qin²,

Tan

et al. 2023

Front. Environ. Sci.

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Introduction: The inorganic coagulant AlCl3 is used in the traditional coagulation method for the decolorization of industrial dye wastewater. We studied its effectiveness in 41 kinds of dye with different structures, including azo, anthraquinone, arylmethane, and indigo dyes.Discussion: The optimal conditions for the removal of dye in the AlCl3 coagulation system were alkaline > neutral > acidic conditions. Under alkaline conditions, the hydrolysis colloid of AlCl3 is positively charged and easily combined with negatively charged anionic dyes by electrostatic adsorption. Therefore, the relationships between the dye removal behavior and molecular parameters under alkaline conditions were analyzed.Methods: Quantitative structure–activity relationship (QSAR) models were built for the color removal rates (Rexp) of 41 dyes and 46 molecular parameters computed by the density functional theory (DFT). Internal validation, external validation, statistical tests, Y-randomization, and applicability domain tests indicated that the optimal models are stable, accurate, reliable, and predictive.Results: The optimal QSAR model showed that surface area (approx.) (SAA) and molecular weight (MW) are two key molecular parameters. Moreover, electrostatic forces and hydrogen bonding are the predominant adsorption forces in this coagulation process.

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“…With the rapid economic developments, the ecological environment we live in is gradually being destroyed, and heavy metal pollution in water from metallurgy, mining, and other industries has aroused wide concern all over the world (Bensalah et al, 2023;Jebli et al, 2023;Lebkiri et al, 2023). Cadmium (Cd 2+ ) and chromium (Cr 3+ ) are common toxic heavy metals and have been identified as harmful to the human body (Elfeghe et al, 2022;Kocaoba et al, 2022).…”

Section: Introductionmentioning

confidence: 99%

High-efficiency adsorption of Cd2+ and Cr3+ by sodium vanadate nanowire arrays

Peng,

Fan,

Fang

2023

Front. Mater.

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With the development of economy, the problem of heavy metal pollution in water environment is becoming more and more serious, so it is urgent to find a kind of efficient water purification material. The current work aimed to investigate the potential power of sodium vanadate nanowire arrays (Na5V12O32) to remove cadmium (Cd2+) and chromium (Cr3+) from simulated aqueous solutions. The adsorption effects of Na5V12O32 on Cd2+ and Cr3+ under different adsorption conditions were analyzed. The products before and after adsorption were compared by XRD, SEM, TEM, FTIR and XPS. The results showed that the irregular grass-like structure of Na5V12O32 nanowire arrays provided more active sites for the ion exchange reaction, and the maximum adsorption capacity of Cd2+ and Cr3+ was 541.2 and 251.8 mg·g-1, respectively. The pseudo-second-order kinetic model was more suitable to describe the adsorption behavior by kinetic study. The research demonstrated that Na5V12O32 nanowire arrays exhibited excellent adsorption performance, which provided an effective parameter basis for the future adsorption of heavy metal ions.

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Investigation of the anionic polyacrylamide as a potential adsorbent of crystal violet dye from aqueous solution: Equilibrium, kinetic, thermodynamic, DFT, MC and MD approaches

Cited by 42 publications

References 70 publications

Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations

Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations

QSAR model and microscopic mechanism analysis of dye removal by coagulation of aluminum chloride under alkaline conditions

High-efficiency adsorption of Cd2+ and Cr3+ by sodium vanadate nanowire arrays

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