Promotion of Water Channels for Enhanced Ion Transport in 14 nm Diameter Carbon Nanotubes

Sheng, Jiadong; Zhu, Qi; Zeng, Xian Guang; Yang, Zhaohui; Zhang, Xiaohua

doi:10.1021/acsami.7b00174

Cited by 21 publications

(16 citation statements)

References 26 publications

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“…An obvious bottleneck of our model is neglecting diffusion limitations, which complicates a possible experimental verification of theoretical predictions. However, recently a considerable progress has been attained in experimental studies of molecular diffusion in ultra‐narrow carbon nanotubes [45–49] . Most of these experiments were performed with nanofluidic devices where a SWCNT (with diameter of 1.5–1.6 nm and the length of ca 20 μm) spans a barrier separating electrolyte reservoirs.…”

Section: Discussionmentioning

confidence: 99%

Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes

et al. 2021

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An Fe3+/2+ redox couple in conducting single wall carbon nanotubes filled with water molecules is investigated in the framework of the electron transfer theory and with classical molecular dynamics simulations. The diameter of the nanotubes ranges from 0.8 nm to 3.5 nm. It can be concluded, qualitatively, that the electron transfer rate significantly increases with decreasing nanotube diameter. This effect is explained basically in terms of the solvent reorganization energy. Other factors that can affect the reaction rate are discussed as well.

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Section: Discussionmentioning

confidence: 99%

Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes

et al. 2021

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“… 10 In particular, wetting/dewetting via changes in externally applied E-fields is an attractive prospect for direct control of gating in novel nanopores. An experimental study 238 has demonstrated the influence of an applied electric potential on water affinity for the interior walls of a CNT channel 14 nm in diameter. Simulation studies of the effect of an external E-field on the wetting of a hydrophobic gate in a simplified model of a membrane protein 239 (discussed in more detail below) demonstrate that these effects of E-field on wetting can also be seen in a protein nanopore environment.…”

Section: Simplified Models Of Nanoporesmentioning

confidence: 99%

Water in Nanopores and Biological Channels: A Molecular Simulation Perspective

2020

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This Review explores the dynamic behavior of water within nanopores and biological channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside selected structural and other experimental investigations. Structures of biological nanopores and channels are reviewed, emphasizing those high-resolution crystal structures, which reveal water molecules within the transmembrane pores, which can be used to aid the interpretation of simulation studies. Different levels of molecular simulations of water within nanopores are described, with a focus on molecular dynamics (MD). In particular, models of water for MD simulations are discussed in detail to provide an evaluation of their use in simulations of water in nanopores. Simulation studies of the behavior of water in idealized models of nanopores have revealed aspects of the organization and dynamics of nanoconfined water, including wetting/dewetting in narrow hydrophobic nanopores. A survey of simulation studies in a range of nonbiological nanopores is presented, including carbon nanotubes, synthetic nanopores, model peptide nanopores, track-etched nanopores in polymer membranes, and hydroxylated and functionalized nanoporous silica. These reveal a complex relationship between pore size/geometry, the nature of the pore lining, and rates of water transport. Wider nanopores with hydrophobic linings favor water flow whereas narrower hydrophobic pores may show dewetting. Simulation studies over the past decade of the behavior of water in a range of biological nanopores are described, including porins and β-barrel protein nanopores, aquaporins and related polar solute pores, and a number of different classes of ion channels. Water is shown to play a key role in proton transport in biological channels and in hydrophobic gating of ion channels. An overall picture emerges, whereby the behavior of water in a nanopore may be predicted as a function of its hydrophobicity and radius. This informs our understanding of the functions of diverse channel structures and will aid the design of novel nanopores. Thus, our current level of understanding allows for the design of a nanopore which promotes wetting over dewetting or vice versa. However, to design a novel nanopore, which enables fast, selective, and gated flow of water de novo would remain challenging, suggesting a need for further detailed simulations alongside experimental evaluation of more complex nanopore systems.

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“…Obviously, any biological applications of phosphorene require in-depth understanding of its interaction with biomolecules and fluids. In recent years, the wetting and diffusion behaviors of water in/on nanomaterials, such as graphene, − carbon nanotube, − boron-nitride, − WS 2 , and MoS 2 − have been extensively studied. We note, however, that the research on the interfacial behavior of water on phosphorene has just started. , Although the wetting and diffusion behaviors of water droplets (with a fixed number of water molecules) on pristine phosphorene surfaces have been studied, , the macroscopic contact angle of water droplets on phosphorene remains unexplored.…”

Section: Introductionmentioning

confidence: 99%

Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering

et al. 2018

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We study the wetting behavior of water droplets on pristine and defective phosphorene using molecular dynamics simulations. It is found that unlike prototypical two-dimensional materials such as graphene and MoS2, phosphorene exhibits an anisotropic contact angle along armchair and zigzag directions. This anisotropy is tunable with increasing the number of layers and vacancy concentration. More specifically, the water contact angles decrease with increasing the number of layers, indicating the importance of water–substrate interactions. The contact angles along both armchair and zigzag directions increase with the increasing vacancy concentration, and the anisotropy disappears when the defect concentration is high. For an in-plane pristine-defective phosphorene heterostructure, when the junction is zigzag-oriented, a spontaneous diffusion of water droplets from the defective region to the pristine region occurs; when the junction is armchair-oriented, however, the spontaneous motion is suppressed. The energetic factor plays a role for the difference in the motion of water droplets along zigzag and armchair directions. Our work highlights the unique and fascinating directional wetting behavior of water droplets on phosphorene.

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Promotion of Water Channels for Enhanced Ion Transport in 14 nm Diameter Carbon Nanotubes

Cited by 21 publications

References 26 publications

Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes

Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes

Water in Nanopores and Biological Channels: A Molecular Simulation Perspective

Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering

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