Asymmetric transport of water molecules through a hydrophobic conical channel

Su, Jiaye; Yang, Keda; Guo, Hongxia

doi:10.1039/c4ra07034h

Cited by 16 publications

(15 citation statements)

References 46 publications

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“…[27] Known carbon-carbon and carbon-water interaction parameters were used. [1][2][3][4][5][6][7][8] The particle-mesh Ewald method was used to treat the long-range electrostatic interactions. [28] Periodic conditions were applied in all directions.…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

“…Thus, filling of CNTs with water is favorable from free energy aspects. Up to now, it is recognized that there are many factors affecting the water transport, such as electric fields, pressures, channel shapes . Nonetheless, to the best of our knowledge, the effect of some basic physical parameters on the water transport is still poorly understood, such as the temperature.…”

Section: Introductionmentioning

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 [1][2][3][4][5][6][7][8] and experiments. [9][10][11] 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%

“…Up to now, it is recognized that there are many factors affecting the water transport, such as electric fields, [22] pressures, [23] channel shapes. [6][7][8] Nonetheless, to the best of our knowledge, the effect of some basic physical parameters on the water transport is still poorly understood, such as the temperature. While the temperature effect on the transport dynamics are also considered in recent experiments, [24,25] where different mass flux and even different single-file water diffusion behaviors are observed.…”

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%

Section: Introductionmentioning

confidence: 99%

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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“…PMFs should not be confused with 'effective' free-energy profiles, which have also been used to characterize the dynamics of transport across graphene-based membranes [87][88][89] and which calculate an energy map from a single MD simulation using the average occupation density: E = − k B T log(P), where k B is Boltzmann's constant and P is the average occupancy of the species at the given location. Effective free-energy profiles also provide some information about the relative rejections of different NPG membranes, but their relevance is limited by the fact that a single simulation may not allow for adequate sampling of the system phase-space.…”

Section: Salt Rejectionmentioning

confidence: 99%

Nanoporous graphene as a reverse osmosis membrane: Recent insights from theory and simulation

2015

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We review recent progress in the computational study of graphene as an RO membrane.• We introduce graphene and current knowledge about its mass transport properties. • We examine six key mechanisms that govern salt rejection in graphene. • Molecular dynamics have played a dominant role in the study of graphene membranes. • We suggest a greater role for quantumlevel simulations and macroscale computation.In this review, we examine the potential and the challenges of designing an ultrathin reverse osmosis (RO) membrane from graphene, focusing on the role of computational methods in designing, understanding, and optimizing the relationship between atomic structure and RO performance. In recent years, graphene has emerged as a promising material for improving the performance of RO. Beginning at the atomic scale and extending to the RO plant scale, we review applications of computational research that have explored the structure, properties and potential performance of nanoporous graphene in the context of RO desalination.

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Facilitated Water Transport through Graphene Oxide Membranes Functionalized with Aquaporin‐Mimicking Peptides

et al. 2018

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Water purification by membranes is widely investigated to address concerns related to the scarcity of clean water. Achieving high flux and rejection simultaneously is a difficult challenge using such membranes because these properties are mutually exclusive in common artificial membranes. Nature has developed a method for this task involving water-channel membrane proteins known as aquaporins. Here, the design and fabrication of graphene oxide (GO)-based membranes with a surface-tethered peptide motif designed to mimic the water-selective filter of natural aquaporins is reported. The short RF8 (RFRFRFRF, where R and F represent arginine and phenylalanine, respectively) octapeptide is a concentrated form of the core component of the Ar/R (aromatic/arginine) water-selective filter in aquaporin. The resulting GO-RF8 shows superior flux and high rejection similar to natural aquaporins. Molecular dynamics simulation reveal the unique configuration of RF8 peptides and the transport of water in GO-RF8 membranes, supporting that RF8 effectively emulates the core function of aquaporins.

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Asymmetric transport of water molecules through a hydrophobic conical channel

Abstract: Unlike macroscale systems, symmetry breaking could lead to surprising results for nanoscale systems.

Cited by 16 publications

References 46 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

Nanoporous graphene as a reverse osmosis membrane: Recent insights from theory and simulation

Facilitated Water Transport through Graphene Oxide Membranes Functionalized with Aquaporin‐Mimicking Peptides

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