Computational modeling of nanoclays

Scholtzová, Eva

doi:10.1016/b978-0-12-816783-0.00006-2

Cited by 4 publications

(2 citation statements)

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“…Adsorption is the most efficient and low cost method for waste treatment. Various materials were used in the adsorption of tetracycline such as: smectite [68][69][70], montmorillonite [18,69,[71][72][73][74], rectorite [75][76][77][78], palygorskite [69,[79][80][81][82], chitosan particles [83][84][85][86], aluminium oxide [87][88][89][90], coal humic acid [26,91,92], activated carbon [93][94][95][96], single-walled carbon nanotubes, and multiwalled carbon nanotubes. These materials are widely investigated [23,[97][98][99].…”

Section: Introductionmentioning

confidence: 99%

Tetracycline Removal from Water by Adsorption on Geomaterial, Activated Carbon and Clay Adsorbents

Hamoudi

Hamdi

Brendlé

2021

Ecological Chemistry and Engineering S

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The use of antibiotics for breeding and for humans increased considerably in recent years, as a dietary supplement to enhance animal growth. This frequent use leads to the detection of residues in water and wastewater. Thus, the emergence of new strains of bacteria resistant to these antibiotics and, can lead to incurable diseases of livestock, and can lead to a possible transmission of these strains to humans. The purpose of this work is to develop new materials based on treated Maghnia clay, activated carbon, cement, and PVA polymer, named geomaterials. These materials were intended for the containment of hazardous wastes in landfills. The removal of tetracycline from aqueous solution was tested by adsorption onto synthesised geomaterials and their mineral constituents. Adsorption kinetics revealed that tetracycline was rapidly retained by GM and ATMa. This was confirmed by the relatively short equilibrium time of 30 min. The pseudo-second-order and intraparticle models well fitted the adsorption kinetic of the TC-adsorbent studied systems. It was noticed that the adsorption kinetic passes through several mechanisms, was demonstrated by the multi-linearity on the plot of qt against the square root of t. The adsorption capacity (Qa ) of TC onto GM is pH-dependent. Indeed, Qa reaches a maximum value (Qa = 12.58 mg ∙ g–1 at a very acidic pH of 2, then the adsorbed amount decreases to reach a minimum value at pH of 8, and for basic pHsQa increases up to 10 mg ∙ g–1.

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Section: Introductionmentioning

confidence: 99%

Tetracycline Removal from Water by Adsorption on Geomaterial, Activated Carbon and Clay Adsorbents

Hamoudi

Hamdi

Brendlé

2021

Ecological Chemistry and Engineering S

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“…Molecular simulation has proven to be a powerful tool for elucidating the microscopic structures and dynamics of organoclay systems, providing complementary results to experimental findings (Cygan et al, 2012(Cygan et al, , 2021Teich-McGoldrick et al, 2015;Scholtzová, 2020). Minisini & Tsobnang (2005) used the COMPASS force field (Sun, 1998) to simulate an alkylammonium surfactant with only one alkyl chain-intercalated Mnt system.…”

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confidence: 99%

Molecular dynamics simulation of dodecyl dimethyl benzyl ammonium cation-intercalated montmorillonite

Su,

Zhang,

Zhou

et al. 2023

Clay miner.

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Dodecyl dimethyl benzyl ammonium (DDBA) is a novel cation surfactant used to modify clay minerals. DDBA-intercalated montmorillonite is formed by the ion exchange between DDBA cations in the solution and cations in the montmorillonite interlayers. By using molecular dynamics simulations, we investigated the basal spacings, interlayer structures and dynamics of DDBA-montmorillonites. The results showed that the calculated basal spacings agreed well with experimental values and that the layering behaviours of DDBA had been revealed. The ammonium groups of DDBA ions preferred staying close to the centre of Si–O six-member rings. The benzyl group and lauryl group were oriented in parallel in the monolayer state, whereas they were tilted in other states. DDBA ions have very low mobility in the interlayer region, indicating that the negatively charged montmorillonite surfaces can effectively fix this positively charged surfactant. The microscopic structures and dynamics obtained in the present study provide atomic-scale insights into the properties of DDBA-intercalated clay minerals.

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Recent advances on palladium incorporated clay-based heterogeneous catalyst for carbon–carbon coupling reactions

Vinoth Kumar,

Mohana Roopan,

Madhumitha

2024

Monatsh Chem

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Computational modeling of nanoclays

Cited by 4 publications

References 151 publications

Tetracycline Removal from Water by Adsorption on Geomaterial, Activated Carbon and Clay Adsorbents

Tetracycline Removal from Water by Adsorption on Geomaterial, Activated Carbon and Clay Adsorbents

Molecular dynamics simulation of dodecyl dimethyl benzyl ammonium cation-intercalated montmorillonite

Recent advances on palladium incorporated clay-based heterogeneous catalyst for carbon–carbon coupling reactions

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