Molecular dynamics simulation of removal of heavy metals with sodium dodecyl sulfate micelle in water

Pacheco-Blas, María del Alba; Vicente, Luís

doi:10.1016/j.colsurfa.2019.123613

Cited by 11 publications

(5 citation statements)

References 44 publications

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“…The adsorption capacity order of the six types of magnesium-carrying biochar in this study for the three heavy metals in the experiment was Cu(II) (ion radius of 71 pm) > Cd(II) (ion radius of 92 pm) > Pb(II) (ion radius of 112 pm). 60 The surface of biochar is rich in hydroxyl groups and nitrogen-containing functional groups; thus, it has a stronger affinity with Cu(II), and it can more easily form a precipitate (refer to the complex formed in the XRD analysis), which is the same as in Deng et al 61 The research results are consistent. In summary, the order of adsorption of heavy metals by different adsorbent materials is not certain; thus, the selective adsorption of heavy metals on biochar mainly depends on the adsorbent and the adsorbed material.…”

Section: ■ Materials and Methodssupporting

confidence: 63%

“…They believed that the selective adsorption of composite materials to heavy metals is determined by the interaction between the loaded ions and heavy-metal ions. The adsorption capacity order of the six types of magnesium-carrying biochar in this study for the three heavy metals in the experiment was Cu(II) (ion radius of 71 pm) > Cd(II) (ion radius of 92 pm) > Pb(II) (ion radius of 112 pm) . The surface of biochar is rich in hydroxyl groups and nitrogen-containing functional groups; thus, it has a stronger affinity with Cu(II), and it can more easily form a precipitate (refer to the complex formed in the XRD analysis), which is the same as in Deng et al The research results are consistent.…”

Section: Results and Discussionmentioning

confidence: 65%

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Superefficient Removal of Heavy Metals from Wastewater by Mg-Loaded Biochars: Adsorption Characteristics and Removal Mechanisms

Deng

Yan

et al. 2020

Langmuir

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Six types of biochar (BSB, CSB, FSB, CFSB, MSB, and TSB) were prepared from different raw materials by loading magnesium ions (Mg 2+ ) via an impregnation process. The adsorption kinetics and thermodynamics of heavy metals at high concentrations were analyzed. The adsorption mechanisms were investigated by zeta potential, scanning electron microscopy− energy-dispersive X-ray spectroscopy, Fourier-transform infrared spectroscopy, X-ray diffraction, X-ray photoelectron spectroscopy, and inductively coupled plasma−atomic absorption spectroscopy analyses. The adsorption of heavy metals by BSB, CSB, FSB, CFSB, MSB, and TSB conformed to the Langmuir model and PS-order. The maximum theoretical saturation adsorption capacities for Cd(II), Cu(II), and

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Section: ■ Materials and Methodssupporting

confidence: 63%

Section: Results and Discussionmentioning

confidence: 65%

Superefficient Removal of Heavy Metals from Wastewater by Mg-Loaded Biochars: Adsorption Characteristics and Removal Mechanisms

Deng

Yan

et al. 2020

Langmuir

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“…For example, sodium dodecyl sulfate (SDS) and cetyltrimethylammonium bromide (CTAB) tend to create plane, hemispherical, and hemicylindrical, parallel stripes-based aggregates on a graphite surface depending on the ionic strengths of the solution and hemimicelles on a rough gold surface, − which are further established through computational studies. − “Computational microscope” is especially useful for an atomistic scale study of those complex systems and understanding the aggregation behavior on different surfaces. Molecular simulations have extensively predicted the aggregation of surfactants such as SDS on graphite, ,, carbon nanotubes, titanium oxide (Rutile), silica surfaces, , dodecyl amine surfactants on muscovite mica surface, CTAB on the gold surface, , as well as in the bulk solution. − …”

Section: Introductionmentioning

confidence: 99%

Evolution, Stability, and Applicability of Surfactant Aggregates in Targeted Delivery

Chowdhury

Bhandary

2023

J. Phys. Chem. B

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Self-assembly/self-aggregation of surfactant molecules in bulk and the vicinity of a surface has been a topic of interest for decades because of its utilization in numerous modern technical applications. In this article, the results of molecular dynamics simulations are reported to investigate the self-aggregation of sodium dodecyl sulfate (SDS) at an interface of mica and water. SDS molecules starting from lower to higher surface concentrations tend to create distinct aggregated structures in the vicinity of a mica surface. The structural properties, such as density profiles, radial distribution functions, and thermodynamic properties like excess entropy and second virial coefficient, are calculated to address the bits and pieces of the self-aggregation. The change in the free energy for aggregates of varied sizes approaching the surface from the bulk aqueous solution, along with the change in their shapes during the process in terms of change in the radius of gyration and its components, is reported respectively to model a generic pathway for a surfactant-based targeted delivery system.

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“…The classical MD simulations method, in particular, has previously been used to study a range of realistic systems with various force fields. Among these are investigations into pure metals such as sodium [8][9], potassium [10], rubidium [11], and binary metals-alloys [8,12]. Recently, MD simulation technique has become a useful tool to study the mechanical properties and deformation behavior of materials at the nano or atomistic regime [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Atomistic Simulation of the Effect of Temperature on Mechanical Properties of some Nano-Crystalline Metals

Igwe

Batsari

2022

Afr. Sci. Rep.

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For materials with high ductility, malleability and conductivity, temperature will have significant impact on the material properties. This is especially true for pure elemental metals which have a wide range of applications due to their ultrahigh strengths. Recently, the study of damage mechanism at the nano- and micro level has attracted a significant interest and research. However, the current understanding of deformation mechanisms in nanocrystalline metals in relation to atomic structure and behavior is insufficient. In this study, atomistic simulation of uniaxial tension at nano-scale was performed at a fixed rate of loading (500 ms^-1) on some nano-crystalline face centered cubic metals (Al, Cu, and Ni), to study the nature of tensile deformation at different temperatures using the embedded-atomic method (EAM) potential function. The simulation results show a rapid increase in the stress up to a maximum value followed by a sharp drop when the nanocrystal fails by ductile dislocation. The drop in the stress-strain curves can be attributed to the rearrangement of atoms to a new or modified crystalline structure. Additional simulations were run to study the effects of temperature on the stress-strain curve of nano-crystals. The result shows that increasing temperature weakens the ductility of these nanomaterials. In this investigation, the strain corresponding to yielding stress is observed to be lower with increasing temperature. Finally, the evolution of crystalline microstructure during the entire tensile process was investigated. The atomistic simulation result of tensile deformation at nanoscale obtained in this study agree with plasticity phenomenon observed in macroscale.

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Molecular dynamics simulation of removal of heavy metals with sodium dodecyl sulfate micelle in water

Cited by 11 publications

References 44 publications

Superefficient Removal of Heavy Metals from Wastewater by Mg-Loaded Biochars: Adsorption Characteristics and Removal Mechanisms

Superefficient Removal of Heavy Metals from Wastewater by Mg-Loaded Biochars: Adsorption Characteristics and Removal Mechanisms

Evolution, Stability, and Applicability of Surfactant Aggregates in Targeted Delivery

Atomistic Simulation of the Effect of Temperature on Mechanical Properties of some Nano-Crystalline Metals

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