Enhanced permeation of single-file water molecules across a noncylindrical nanochannel

Meng, Xiuxia; Jp, Huang

doi:10.1103/physreve.88.014104

Cited by 21 publications

(19 citation statements)

References 52 publications

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“…The TIP3P water model was used . Known carbon‐carbon and carbon‐water interaction parameters were used . The particle‐mesh Ewald method was used to treat the long‐range electrostatic interactions .…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

“…Thus, not only our life but also life itself depends on the mass transport. During the past decade, there has been a great dedication on the transport properties of water through carbon nanotubes (CNTs) both in computer simulations and experiments . Actually, CNTs not only have regular structures with controllable size but also have frictionless interior surface, making themselves as fast water transporters.…”

Section: Introductionmentioning

confidence: 99%

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Temperature dependence of the transport of single‐file water molecules through a hydrophobic channel

Yang

2016

J Comput Chem

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Although great effort has been made on the transport properties of water molecules through nanometer channels, our understanding on the effect of some basic parameters are still rather poor. In this article, we use molecular dynamics simulations to study the temperature effect on the transport of single-file water molecules through a hydrophobic channel. Of particular interest is that the water flow and average translocation time both exhibit exponential relations with the temperature. Based on the continuous-time random-walk model and Arrhenius equation, we explore some new physical insights on these exponential behaviors. With the increase of temperature, the water dipoles flip more frequently, since the estimated flipping barrier is less than 2 kB T. Specifically, the flipping frequency also shows an exponential relation with the temperature. Furthermore, the water-water interaction and water occupancy demonstrate linear relations with the temperature, and the water density profiles along the channel axis can be slightly affected by the temperature. These results not only enhance our knowledge about the temperature effect on the single-file water transport, but also have potential implications for the design of controllable nanofluidic machines.

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Section: Model and Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Temperature dependence of the transport of single‐file water molecules through a hydrophobic channel

Yang

2016

J Comput Chem

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“…MD can additionally provide insight on specific aspects of the effect of nanoscale confinement on flow that cannot be evaluated otherwise. These include the water molecules' Draft -please refer to published article only for details and data dipole orientation [7,18] or the formation of complex conformations [19], both of which are predicted to have significant effects on the resulting flux. MD, though, suffers from uncertainty on the exact nature and value of the interaction parameters used to describe the fluid and tube walls [20**] [21].…”

Section: Challenges In the Fundamental Understanding Of Water Permeatmentioning

confidence: 99%

Water permeation in carbon nanotube membranes

Mattia

Lee

Calabrò

2014

Current Opinion in Chemical Engineering

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Water treatment is one of the main battlegrounds in the world's effort to reduce greenhouse gas emission and global warming: Ever greater amounts of energy are required in developed countries to treat water to ever increasing quality standards; wastewater treatment and seawater desalination plants are often out of reach of those developing countries that need it the most, due to high energy and capital requirements. In this opinion paper we argue that nanotube membranes have the potential to change this dynamic by lowering overall costs of filtration processes. We discuss current limitations and the latest developments towards commercialization of this technology.

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“…In this work, we utilize molecular dynamics simulations, which have been widely used to investigate systems of carbon nanotubes and water molecules [10,[14][15][16][17][18][19][20][21][22]. Our simulation framework is shown in Figure 1.…”

Section: Model Details and Molecular Dynamics Simulationsmentioning

confidence: 99%

A water-based molecular flip-flop

Wang

Huang

2014

Eur. Phys. J. Appl. Phys.

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The flip-flop, which has been widely used in digital circuits, has two stable states and can be used to store state information. Because traditional flip-flops based on digital circuits suffer from a barrier to higher performance, it is necessary to explore some new alternative devices. For this purpose, we utilize molecular dynamics simulations to design a molecular flip-flop, which contains one water molecule confined within a single-walled carbon nanotube. Its two states can be switched within 0.5 ps (2000 GHz), and its state information can be exported by the charged atomic-force microscope force probes. The mechanism of the flip-flop depends on the behavior of a water molecule in a nonuniform electric field. In particular, a water molecule always moves toward the location of lowest electric energy in a nonuniform electric field generated by point charges. The resulting flip-flop could be utilized for designing nanoscale devices.

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Enhanced permeation of single-file water molecules across a noncylindrical nanochannel

Cited by 21 publications

References 52 publications

Temperature dependence of the transport of single‐file water molecules through a hydrophobic channel

Temperature dependence of the transport of single‐file water molecules through a hydrophobic channel

Water permeation in carbon nanotube membranes

A water-based molecular flip-flop

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