Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models

Mendonça, Bruno H. S.; de Moraes, Elizane E.; Kirch, Alexsandro; Batista, Ronaldo J. C.; de Oliveira, Alan B.; Barbosa, Marcia C.; Chacham, Hélio

doi:10.1021/acs.jpcb.3c02889

Cited by 3 publications

(1 citation statement)

References 104 publications

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“…Among the several flexible models, the SPC/Fw and SPC/FH models are the simplest systems. They were fitted from the three-point SPC to describe dynamic properties even for the system under confinement. , On the other hand, TIP4P/2005 , and TIP4P/ϵ give an outstanding agreement with the experimental results for a wide range of properties. This raises the question of what flexibility actually adds to the description of the system properties.…”

Section: Introductionmentioning

confidence: 84%

Accuracy of TIP4P/2005 and SPC/Fw Water Models

Valle,

Mendonça,

Barbosa

et al. 2024

J. Phys. Chem. B

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Water is used as the main solvent in model systems containing bioorganic molecules. Choosing the right water model is an important step in the study of the biophysical and biochemical processes that occur in cells. In the present work, we perform molecular dynamics simulations using two distinct force fields for water: the rigid model TIP4P/2005, where only intermolecular interactions are considered, and the flexible model SPC/Fw, where intramolecular interactions are also taken into account. The simulations aim to determine the effect of the inclusion of intramolecular interactions on the accuracy of calculated properties of bulk water (density and thermal expansion coefficient, selfdiffusion coefficients, shear viscosity, radial distribution functions, and dielectric constant), as compared to experimental results, over a temperature range between 250 and 370 K. We find that the results of the rigid model present the smallest deviations relative to experiments for most of the calculated quantities, except for the shear viscosity of supercooled water and the water dielectric constant, where the flexible model presents better agreement with experiments.

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Section: Introductionmentioning

confidence: 84%

Accuracy of TIP4P/2005 and SPC/Fw Water Models

Valle,

Mendonça,

Barbosa

et al. 2024

J. Phys. Chem. B

Self Cite

View full text Add to dashboard Cite

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Electric Field Modulation of Water Transport in Carbon Nanotubes: Insights from Molecular Dynamics Simulations

Li,

Wang,

Zheng

et al. 2024

J. Phys. Chem. C

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At the nanoscale, fluid transport properties exhibit notable deviations from those observed at the macroscale. The flow dynamics of these fluids are influenced by various factors, including electric fields, pressure gradients, and intermolecular interactions. Although the transport of polar molecules, such as water, within nanochannels has been extensively investigated, the fundamental mechanisms within these channels�particularly the impact of electric fields on the unidirectional transport of fluids under a constant pressure differential�remain inadequately understood. Therefore, a deeper investigation into the effects of electric fields on fluid mass transport within nanochannels is crucial for achieving more precise control over fluid. This study employs molecular dynamics (MD) simulations to investigate the influence of electric fields on pressuredriven water transport through carbon nanotubes. The findings reveal that, under a parallel electric field, the stability of hydrogen bonds among water molecules within the carbon nanotubes is markedly improved, leading to a linear decrease in water flux with increasing electric field strength. Conversely, exposure to a perpendicular electric field induces nonlinear changes in water flux, with a significant reduction or complete cessation occurring once the electric field strength exceeds a certain threshold. This phenomenon occurs because the perpendicular electric field disrupts the hydrogen bonding network among water molecules in carbon nanotubes, thereby increasing the energy barrier for water molecules to traverse the nanotubes. Additionally, we investigate the influence of electric fields on the transport characteristics of heavy water (D 2 O), evaluating the variations in mass transfer for distinct isotopes of the same element. We found that the reduced flow rate of D 2 O within carbon nanotubes can be attributed to an increase in the density of hydrogen bonds present in D 2 O, coupled with a pronounced enhancement of the hydrogen bonding network. This augmentation contributes to a significant elevation in the energy barrier associated with the ingress of D 2 O into the carbon nanotubes. This study contributes to the understanding and design of carbon nanotubes for water molecule transport under electric field modulation.

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Water jumps over a nanogap between two disjoint carbon nanotubes assisted by terahertz electric field

Wu,

Wang,

et al. 2024

Physics of Fluids

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Controlling the water permeation through carbon nanotubes (CNTs) with more complex structures holds great promise for many practical applications, such as nanometer water gates, energy collection, and biosensors. In this work, upon using extensive molecular dynamics simulations, we find a fascinating phenomenon that terahertz electric fields can more significantly stimulate the transport of a single-file water chain across two disjoint CNTs with a nanogap, where the water flow is several times to an order greater than that of static electric fields. This is because the static electric field promotes the formation of a water bridge in the nanogap region, which connects the two single-file water chains. Thus, the water molecules have to move collectively through the two CNTs, resulting in a relatively low water flow. However, under the terahertz electric field, the single-file water chain can be interrupted because of the resonant effect, and the water phase becomes vapor-like. In this case, some water molecules are partially or not hydrogen bonded and will have more freedom to move quickly through the disjoint CNTs. Consequently, the terahertz electric field is a more efficient external stimulus to promote the water permeation across the nanogap between two disjoint CNTs, which should have great implications for the design of controllable nanofluidic devices.

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Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models

Cited by 3 publications

References 104 publications

Accuracy of TIP4P/2005 and SPC/Fw Water Models

Accuracy of TIP4P/2005 and SPC/Fw Water Models

Electric Field Modulation of Water Transport in Carbon Nanotubes: Insights from Molecular Dynamics Simulations

Water jumps over a nanogap between two disjoint carbon nanotubes assisted by terahertz electric field

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