Adsorption of different valence metal cations on kaolinite: Results from experiments and molecular dynamics simulations

Chang, Ming Wei; Ma, Xiaomin; Fan, Yiting; Dong, Xianshu; Chen, Ruxia; Zhu, Benkang

doi:10.1016/j.colsurfa.2022.130330

Cited by 14 publications

(3 citation statements)

References 49 publications

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“…The 470 cm −1 band is associated with Si–O stretching vibrations, while the 996 cm −1 band is a result of Si–O–Si bending vibrations found in the dioctahedral of the natural clay. Moreover, there are two minor peaks at 520 cm −1 [ 34 , 35 , 36 ], corresponding to Al–O–Si, and at 800 cm −1 , related to Si–O bending and Si–OH stretching vibrations. The band at 3640 cm −1 arises from the stretching vibration of OH units within the clay layers attached to aluminum.…”

Section: Resultsmentioning

confidence: 99%

Alginate–Moroccan Clay, New Bio-Nanocomposite for Removal of H2PO4−, HPO42−, and NO3− Ions from Aqueous Solutions

Aziam,

Stefan,

Aboussabek

et al. 2023

Polymers

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The aim of this work is to synthesize and characterize alginate–Moroccan clay bio-composite in order to improve our understanding of the adsorption of inorganic pollutants found in textile effluents. Characterization of the bio-composite used was carried out using a variety of techniques (IR-TF, SEM, DRX, and pHZPC). The influence of the medium’s physico-chemical parameters (temperature, pH, initial concentration, etc.) on the retention of inorganic pollutants was also studied. Studies of adsorption and inorganic pollutants such as orthophosphate (H2PO4− and HPO42−) and nitrate (NO3−) ions were carried out, using simple solutions from the laboratory, in a batch system. This study explored the impact of adsorbent dose, contact time, solution pH, and temperature on the adsorption process. Various kinetic models, including pseudo-first-order, pseudo-second-order, intra-particle diffusion, and Elovich models, were tested and evaluated, to illustrate the adsorption kinetics. This study’s findings demonstrated that the adsorption process follows second-order kinetics, with associated rate constants successfully determined. The correlation coefficient for the pseudo-second-order kinetic model is nearly equal to 1 (>0.98), and the value of theoretical adsorption capacity (qe,the) is comparable to the experimental one (qe,the = 58.14 mg/g for H2PO4−, qe,the = 54.64 mg/g for HPO42−, and qe,the = 52.63 mg/g for NO3−). Additionally, the adsorption equilibrium was investigated through the application of various mathematical models, including the Langmuir, Freundlich, Temkin, and Dubinin–Radushkevich isotherm models, to assess the mechanistic parameters associated with the adsorption process. Among these models, the Langmuir isotherm emerged as the most suitable one for characterizing the adsorption of H2PO4−, HPO42−, and NO3− ions using bio-nanocomposite beads. The maximum adsorbed amounts of metal ions by the bio-nanocomposite used were 625 mg/g for H2PO4−, 909.09 mg/g for HPO42−, and 588.23 mg/g for NO3− from the batch system. The endothermic and physical nature of the adsorption is suggested by the positive values of ΔH°, which is consistent with experimental findings. The adsorption process is spontaneous, as evidenced by the negative ΔG° values. Positive ΔS° values indicate increased randomness at the solid/liquid interface during adsorption of ion-organic ions onto the engineered bio-nanocomposite. The obtained results demonstrated that, from a scientific perspective, alginate–Moroccan clay bio-nanocomposites exhibit a highly significant adsorption capability for the removal of oxyanions in aqueous environments.

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Section: Resultsmentioning

confidence: 99%

Alginate–Moroccan Clay, New Bio-Nanocomposite for Removal of H2PO4−, HPO42−, and NO3− Ions from Aqueous Solutions

Aziam,

Stefan,

Aboussabek

et al. 2023

Polymers

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“…Owing to the stable and sensitive responses, the third overtones were used to present the results. [23,24,38,39] 3.3.1. Adsorption Kinetic of the Montmorillonite on the Alumina Sensor First, a starting baseline was established by the Mill-Q.…”

Section: Qcm-d Experimentsmentioning

confidence: 99%

Adsorption of Different Ionic Types of Polyacrylamide on Montmorillonite Surface: Insight from QCM-D and Molecular Dynamic Simulation

Sun

Chang

et al. 2023

Molecules

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This study investigates the interaction between montmorillonite and polyacrylamide (PAM) with different ionic types using quartz crystal microbalance with dissipation monitoring (QCM-D) and molecular dynamics (MD) simulations. The goal was to understand the effect of ionicity and ionic type on polymer deposition on montmorillonite surfaces. The results of the QCM-D analysis showed that a decrease in pH led to an increase in the adsorption of montmorillonite on the alumina surface. The ranking of adsorption mass on alumina and pre-adsorbed montmorillonite alumina surfaces was found to be cationic polyacrylamide (CPAM) > polyacrylamide (NPAM) > anionic polyacrylamide (APAM). The study also found that CPAM had the strongest bridging effect on montmorillonite nanoparticles, followed by NPAM, while APAM had a negligible bridging effect. The MD simulations showed that ionicity had a significant influence on the adsorption of polyacrylamides. The cationic functional group N(CH3)3+ had the strongest attraction interaction with the montmorillonite surface, followed by the hydrogen bonding interaction of the amide functional group CONH2, and the anionic functional group COO- had a repulsive interaction. The results suggest that at high ionicity levels, CPAM can be adsorbed on the montmorillonite surface, while at low ionicity levels, APAM may still be adsorbed with a strong coordination trend.

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“…In addition, MD simulation was also used to research the adsorption of metal ions on the mineral surface. Taking the adsorption of NaCl, MgCl 2 , and AlCl 3 on the kaolinite surface as an example, the ability of hydrated ions to destroy the hydration film on the surface of kaolinite would be enhanced with the increase of the metal cation valence, but the new and thicker hydration film would also be formed 55 . For the adsorption of methane hydrate on the surface of mixed minerals, the simulation results show that the mixed clay surfaces affected the formation of CH 4 hydrate in the mixed clay nanopores by changing the CH 4 concentration (xCH 4 ) and ion concentration in the middle region of the nanopores via surface adsorption for CH 4 , H 2 O, and ion, as shown in Figure 3 56 …”

Section: Interface Interactions Of Clay Mineralsmentioning

confidence: 99%

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Chen

Chu

Cheng

et al. 2023

Asia-Pacific J Chem Eng

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To understand the research progress of molecular dynamics (MD) method in the field of clay minerals, the application of MD in the interface interaction of clay minerals is reviewed in this paper. MD simulations have become the indispensable means to study mineral interface effects. Clay minerals are common associated minerals with hydrophilic surface, the ease of argillization, negative electricity, and the ability of forming impurities and defects. They are widely concerned in the fields of mine wastewater treatment, fine clay mineral flotation, shale oil and gas exploitation, and so forth. In addition, clay minerals are considered as natural adsorbents due to their large specific surface area, but their complex interface interactions hinder their effective utilization. Therefore, it is particularly important to reveal the interaction mechanism of clay interface at the atomic/molecular level by means of software simulation technology. In this review, our focus is on the applications of MD method in the field of clay mineral interface interaction, such as clay/gas interface, clay/water interface, agents and clay/water interface, and mineral particle and clay/water interface. Furthermore, the history and shortcomings of MD simulation are summarized. The research and effective utilization of clay interface are summarized and prospected as well.

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Adsorption of different valence metal cations on kaolinite: Results from experiments and molecular dynamics simulations

Cited by 14 publications

References 49 publications

Alginate–Moroccan Clay, New Bio-Nanocomposite for Removal of H2PO4−, HPO42−, and NO3− Ions from Aqueous Solutions

Alginate–Moroccan Clay, New Bio-Nanocomposite for Removal of H2PO4−, HPO42−, and NO3− Ions from Aqueous Solutions

Adsorption of Different Ionic Types of Polyacrylamide on Montmorillonite Surface: Insight from QCM-D and Molecular Dynamic Simulation

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

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