From Graphene to Carbon Nanotubes: Variation of the Electronic States and Nonlinear Optical Responses

Hu, Yangyang; Gu, Jia; Li, Weiqi; Li, Yang; Feng, Jing

doi:10.1002/cphc.201500173

Cited by 10 publications

(8 citation statements)

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“…Actually, CNTs not only have regular structures with controllable size but also have frictionless interior surface, making themselves as fast water transporters. Although CNT lengths in some experiments were up to micrometers, a recent exciting work prepared 5–10 nm CNTs as channel models in lipid bilayer membrane, which is same to the length scale of computer simulations. Understanding the water transport properties are also related to huge applications, from molecular sieves to biosensors …”

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 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: Introductionmentioning

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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“…As ideal nanochannel models, carbon nanotubes (CNTs) demonstrate extraordinary electrical, mechanical, and thermal properties. [13] In particular,p revious experiments [14,15] and simulations [16] show that CNTsa re fast water transporters, where the water flow rate exceeds the prediction of conventional nonslip hydrodynamic flow by severalo rders of magnitude.A s ar esult,i fs uch CNTsc an be utilized in the seawater desalination or polluted water filtration,t he energy required is expected to be reduced significantly,c ompared to traditional nanoporousm aterials. It has been suggested that the fast conduc-tion of water inside CNTsi sn ot only due to the regulars tructure, smooth interior surface, and hydrophobic nature of the CNTs, but also dependento nt he strong water-water and weak water-CNT interactions, as wellast he unique structures of confined water different from bulk system.…”

Section: Introductionmentioning

confidence: 99%

“…As ideal nanochannel models, carbon nanotubes (CNTs) demonstrate extraordinary electrical, mechanical, and thermal properties . In particular, previous experiments and simulations show that CNTs are fast water transporters, where the water flow rate exceeds the prediction of conventional nonslip hydrodynamic flow by several orders of magnitude.…”

Section: Introductionmentioning

confidence: 99%

On the Origin of Water Flow through Carbon Nanotubes

Yang

2015

ChemPhysChem

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The transport of water molecules through carbon nanotubes (CNTs) is of primary importance for understanding water-mediated biological activities as well as for the design of novel nanoporous materials. Herein, we analyze the water flow through CNTs by using molecular dynamics simulations with the hope of finding basic parameters determining the flow value. Of particular interest is that a simple equation as a function of water diffusion, occupancy and CNT size, can well describe the water flow through CNTs with different sizes. Specifically, both the simulation and equation flow exhibit power law relations with the CNT diameter and length, where the two exponents are close to each other. The water occupancy and translocation time also demonstrate interesting relations with the CNT size. The water dipole orientations and density profiles are also sensitive to the change of CNT size. These results greatly enhance our knowledge on the nature of water flow through CNTs and are helpful in predicting the water flow of CNTs up to the experimental length scale.

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“…The antiferromagnetic coupling between the zigzag edges at the two ends presents. C Comparison with the rolling processes of forming (3, 3) and (6, 0) CNT clipsThe formation of (3, 3) and (6, 0) CNT clips from the same piece of F-graphene sheet (C 72 H 24 ) has been explored in our previous work 36. Different from the triplet F-graphene sheet (C 128 H 32 ) in the present work, the ground state of the F-graphene sheet (C 72 H 24 ) is open-shell singlet.…”

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confidence: 99%

The electronic properties and nonlinear optical responses of the intermediate structures in rolling graphene to carbon nanotubes

et al. 2016

Can. J. Chem.

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From the same piece of finite size graphene (F-graphene) sheet through different directions (zigzag edge or armchair edge), (4, 4) and (8, 0) carbon nanotube clips form. The electronic properties of the intermediate structures in the two rolling processes 44 (zigzag) and 80 (armchair) have been investigated using quantum chemistry method. The magnetism of the F-graphene sheet disappears with the rolling operation in 44, while it maintains throughout the whole rolling operation in 80. Furthermore, the highest occupied molecular orbital (HOMO) α and HOMO β gradually extend to the whole framework from the zigzag edges with the rolling operation in 44, and they gradually localize to the lower and upper half of the framework in 80. Oxygen-passivation along the opening of the intermediate structures effectively improves the nonlinear optical (NLO) response of the intermediate structures both in the zigzag and the armchair processes.Oxygen-passivation along the armchair opening in 80 enhances the β tot value, yet not brings essential changes to the electron transitions contributed to the NLO response. Oxygen-passivation along the zigzag opening in 44 is able to not only enhance the β tot value, but also change the transition nature of electron excitations with major contribution to the NLO response.

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From Graphene to Carbon Nanotubes: Variation of the Electronic States and Nonlinear Optical Responses

Cited by 10 publications

References 50 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

On the Origin of Water Flow through Carbon Nanotubes

The electronic properties and nonlinear optical responses of the intermediate structures in rolling graphene to carbon nanotubes

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