Entrance resistance of water transport into carbon nanotubes: Insights from molecular dynamics simulations

Song, Jiasheng; Li, Qibin; Liu, Chao; Song, Fenhong

doi:10.1016/j.molliq.2021.115739

Cited by 19 publications

(4 citation statements)

References 52 publications

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“…The simple point charge-extended (SPC/E) water model was chosen, 43 because it has been widely used for nanofluidic transport. 7,8,10,19,27,28,30,32,33 It is known that the diffusion coefficient of SPC/E water is very close to the experimental value and thus it can reliably reproduce the dynamics of bulk water. Meanwhile, the SPC/E model represents bulk water dielectric properties quite well.…”

Section: Model and Simulation Methodsmentioning

confidence: 77%

“…For example, the channel length in an experiment is normally in micrometers and the corresponding data can be collected in units of seconds, minutes or hours, 17,18,22,[37][38][39] where typical electric fields are 10 À4 -10 À3 V nm À1 . However, in simulations they are always several nanometers in length with data collection in nanoseconds, 7,8,10,19,27,28,30,32,33 where larger electric fields of B1.0 V nm À1 are often used to reduce the statistical uncertainty and collect enough transportation events during the available simulation time of B100 ns. Consequently, the present field strengths are normal values in simulations.…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

“…28 A new experiment reported that water filling also depends on the CNT diameter. 29 Including the traditional pressure difference and electric field, some new strategies have recently been proposed to control water transport, such as switching the hydrophobicity of the pump surface, 30 the Pauli repulsion enhanced mobility, 31 thermally induced water pumps, 32 the entrance resistance effect, 33 as well as the effects of surface, density and temperature. 34 Therefore, the dynamics and thermodynamics of confined water have attracted great attention, and recent comprehensive reviews have provided useful information.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Pressure-driven water flow through a carbon nanotube controlled by a lateral electric field

Chen¹,

Zhang²,

Li³

et al. 2022

New J. Chem.

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Section: Model and Simulation Methodsmentioning

confidence: 77%

Section: Model and Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Pressure-driven water flow through a carbon nanotube controlled by a lateral electric field

Chen¹,

Zhang²,

Li³

et al. 2022

New J. Chem.

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“…In this connection, a host of conventional and emerging nanoporous materials have been invented and explored, including zeolites, activated carbons, metal-organic frameworks (MOFs), and carbon nanotubes (CNTs) [ 3 , 4 , 5 , 6 , 7 , 8 ]. Particularly, CNTs possess large specific surface areas (greater than 1000 m 2 /g) with strong adsorptive affinities, which could be paired with the superior transport properties to further facilitate the adsorption potentials of [ 3 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 ] CNTs for CO 2 capture.…”

Section: Introductionmentioning

confidence: 99%

Impact of Impure Gas on CO2 Capture from Flue Gas Using Carbon Nanotubes: A Molecular Simulation Study

Liu

Gao

2022

Molecules

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We used a grand canonical Monte Carlo simulation to study the influence of impurities including water vapor, SO2, and O2 in the flue gas on the adsorption of CO2/N2 mixture in carbon nanotubes (CNTs) and carboxyl doped CNT arrays. In the presence of single impure gas, SO2 yielded the most inhibitions on CO2 adsorption, while the influence of water only occurred at low pressure limit (0.1 bar), where a one-dimensional chain of hydrogen-bonded molecules was formed. Further, O2 was found to hardly affect the adsorption and separation of CO2. With three impurities in flue gas, SO2 still played a major role to suppress the adsorption of CO2 by reducing the adsorption amount significantly. This was mainly because SO2 had a stronger interaction with carbon walls in comparison with CO2. The presence of three impurities in flue gas enhanced the adsorption complexity due to the interactions between different species. Modified by hydrophilic carboxyl groups, a large amount of H2O occupied the adsorption space outside the tube in the carbon nanotube arrays, and SO2 produced competitive adsorption for CO2 in the tube. Both of the two effects inhibited the adsorption of CO2, but improved the selectivity of CO2/N2, and the competition between the two determined the adsorption distribution of CO2 inside and outside the tube. In addition, it was found that (7, 7) CNT always maintained the best CO2/N2 adsorption and separation performance in the presence of impurity gas, for both the cases of single CNT and CNT array.

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Ion Coupling, Bonding, and Transfer in Narrow Carbon Nanotubes

Neklyudov,

Freger

2024

Small

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Narrow carbon nanotubes (nCNT) are unique mimics of biological channels with water‐ion selectivity attractive for applications such as water purification and osmotic energy harvesting, yet their understanding is still incomplete. Here, an ab initio computation is employed to develop the full picture of ion transfer in nCNT including specificity and coupling between ions. The thermodynamic costs of ion transfer are computed for single ions and ion pairs and used to evaluate different local coupling scenarios including strong (pairing) and weak (free‐ion) coupling as well as “electroneutrality breakdown” (EB), possible for cations only due to their chemisorption‐like interaction with nCNT. The results also indicate that nCNT behaves as a highly polarizable metal‐like shell, which eliminates the dielectric energy when CNT accommodates coupled cation and anion. This allows facile computation and comparison of the full transfer costs, including translation entropy, for different ions in different coupling modes to identify the dominant regime. EB transfer appears most favorable for K+, while anions strongly favor transfer as pairs, except for chloride which favors weak coupling and, at neutral pH, transfers as a trace ion coupled to both cation and OH−. The results demonstrate that, in general, observed ion permeation and conduction in nCNT, especially for anions, reflect a complex ion‐specific and composition‐dependent interplay between different ions.

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Entrance resistance of water transport into carbon nanotubes: Insights from molecular dynamics simulations

Cited by 19 publications

References 52 publications

Pressure-driven water flow through a carbon nanotube controlled by a lateral electric field

Pressure-driven water flow through a carbon nanotube controlled by a lateral electric field

Impact of Impure Gas on CO2 Capture from Flue Gas Using Carbon Nanotubes: A Molecular Simulation Study

Ion Coupling, Bonding, and Transfer in Narrow Carbon Nanotubes

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