Deformation Effect on Water Transport through Nanotubes

Robinson, Ferlin; Shahbabaei, Majid; Kim, Daejoong

doi:10.3390/en12234424

Cited by 7 publications

(3 citation statements)

References 30 publications

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“…Figure 4 shows the free energy of occupancy fluctuations of the molecules inside the nanopore for different patterns and angles. Detailed discussions regarding the free energy of occupancy fluctuations have been carried out in many previous studies [ 43 , 44 , 45 ]. The free energy of occupancy fluctuations can be calculated using the formula –ln[P(N)], where P(N) is the probability of finding the exact number of water molecules inside the nanopore at a given time.…”

Section: Resultsmentioning

confidence: 99%

Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene

2022

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In the present work, the effects on water transport due to the orientation of the layer in the multilayered porous graphene and the different patterns formed when the layer is oriented to some degrees are studied for both circular and non-circular pore configurations. Interestingly, the five-layered graphene membrane with a layer separation of 3.5 Å used in this study shows that the water transport through multilayered porous graphene can be augmented by introducing an angle to certain layers of the multilayered membrane system.

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Section: Resultsmentioning

confidence: 99%

Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene

2022

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“…Recent studies on the behavior of water molecules in the filtration system and near the membrane have demonstrated that the hydrogen bonds and the changes in this behavior are affected by an external electrical field. 51 As illustrated in Figure 12, the length of the hydrogen bond in the absence of an electric field is greater than the length of the bonds in the presence of an electric field; hence, the bonds are unstable, and they break at low electric fields. 52 Depending on the intensity of the electric field, it can cause electrolysis in an aqueous solution.…”

Section: Resultsmentioning

confidence: 99%

Efficient Removal of Heavy Metals from Aqueous Solutions through Functionalized γ-Graphyne-1 Membranes under External Uniform Electric Fields: Insights from Molecular Dynamics Simulations

et al. 2021

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Carbon-based nanosheet membranes with functionalized pores have great potential as water treatment membranes. In this study, the separation of Hg2+ and Cu2+ as heavy metal ions from aqueous solutions using a functionalized γ-graphyne-1 nanosheet membrane is investigated by molecular dynamics simulations. The simulation systems consist of a γ-graphyne-1 nanosheet with −COOH or −NH2 functional groups on the edge of pores placed in an aqueous solution containing CuCl2 and HgCl2. An external electric field is applied as a driving force across the membrane for the separation of heavy metal ions using these functionalized pores. The ion–membrane and water molecule–membrane interaction energies, the radial distribution function of cations, the retention time and permeation of ions through the membrane, the density profile of water and ions, and the hydrogen bond in the system are investigated, and these results reveal that the performance of −NH2-functionalized γ-graphyne-1 is better than that of −COOH-functionalized γ-graphyne-1 in the separation of Cu2+, while the Hg2+ cations encounter a high energy barrier as they pass through the membrane, especially in the −COOH-functionalized pore, due to their larger ionic radius and the smaller pore size of this membrane.

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“…Recent studies on confined water bring illuminating results on the influence of hydrogen bonds and the changes in this behavior in the presence of external electrical charges [96]. It is interesting to mention that hydrogen bonds account for a large part of the interactions of the water molecules.…”

Section: Resultsmentioning

confidence: 99%

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

Arouche

Cavaleiro

Tanoue

et al. 2020

Journal of Nanomaterials

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Heavy metal contamination in the world is increasing the impact on the environment and human life. Currently, carbon nanotubes and boron are some possible ideals for the nanofiltration of heavy metals due to the property of ion selectivity, optimized by the applications of the surface and the application of an external electric field. In this work, molecular dynamic was used to transport water with heavy metals under the force exerted by the electric field action inside nanotubes. This external electric field generates a propelling electrical force to expel only water molecules and retain ions. These metal ions were retained to pass through only water molecules, under constant temperature and pressure, for a time of 100 ps under the action of electric fields with values from 10-8 to 10-1 au. Each of the metallic contaminants evaluated (Pb2+, Cd2+, Fe2+, Zn2+, Hg2+) was subjected to molecular test simulations in the water. It was found that the measurement of the intensity of the electric field increased or the percentage of filtered water reduced (in both nanotubes), in which the intramolecular and intermolecular forces intensified by the action of the electric field contribute to retain the heavy metal ions due to the evanescent effect. The best results for nanofiltration in carbon and boron nanotubes occur under the field 10-8 au. Since the filtration in the boron nitride nanotubes, a small difference in the percentage of filtered water for the boron nitride nanotube was the most effective (90 to 98%) in relation to the carbon nanotube (80 to 90%). The greater hydrophobicity and thermal stability of boron nanotubes are some of the factors that contributed to this result.

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Deformation Effect on Water Transport through Nanotubes

Cited by 7 publications

References 30 publications

Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene

Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene

Efficient Removal of Heavy Metals from Aqueous Solutions through Functionalized γ-Graphyne-1 Membranes under External Uniform Electric Fields: Insights from Molecular Dynamics Simulations

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

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