Shape effect of nanochannels on water mobility

Nie, Guo-Xi; Wang, Yu; Huang, Jiping

doi:10.1007/s11467-016-0587-0

Cited by 5 publications

(3 citation statements)

References 47 publications

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“…The unusual dynamics of water and other molecules under confinement has been subject to several experimen-tal and theoretical studies (Tan et al 2005;Sendner et al 2009;Su and Guo 2011;Nguyen and Bhatia 2012;Bourg and Steefel 2012;Srivastava et al 2012;Xu et al 2013;Planchais et al 2014;Prakash et al 2015;Han et al 2015;Qiu and Huang 2015;Nie et al 2016). In particular, nuclear magnetic resonance (NMR) techniques showed that water diffuses anisotropically inside nanoporous systems (Cleve-land et al 1976;Thomsen et al 1987;Wei et al 2011;Salles et al 2011) and two different self-diffusion coef-ficients of water were measured in sheep Achilles tendon using pulsed-field-gradient stimulated-echo NMR (Fechete et al 2005).…”

Section: Introductionmentioning

confidence: 99%

Anisotropic diffusion of water molecules in hydroxyapatite nanopores

et al. 2017

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New insights into the dynamical properties of water in hydroxyapatite (HAP) nanopores, a model system for the fluid flow within nanosize spaces inside the collagen-apatite structure of bone, were obtained from molecular dynamics simulations of liquid water confined between two parallel HAP surfaces of different sizes (20 Å ≤ H ≤ 240 Å). Calculations were conducted using a coreshell interatomic potential for HAP together with the extended simple point charge model for water. This force field gives an activation energy for water diffusion within HAP nanopores that is in excellent agreement with available experimental data. The dynamical properties of water within the HAP nanopores were quantified in terms of the second-order water diffusion tensor. Results indicate that water diffuses anisotropically within the HAP nanopores, with the solvent molecules moving parallel to the surface twice as fast as the perpendicular direction. This unusual dynamic behaviour is linked to the strong polarizing effect of calcium ions, and the synergic interactions between the water molecules in the first hydration layer of HAP with the calcium, hydroxyl, and phosphate ions, which facilitates the flow of water molecules in the directions parallel to the HAP surface.

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Section: Introductionmentioning

confidence: 99%

Anisotropic diffusion of water molecules in hydroxyapatite nanopores

et al. 2017

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“…Moreover, this model is suitable for circular nanopores. However, for fluid flow through nanopores, the effect of the actual irregular shape of nanopores on flow behavior is significant [ 75 ]. Furhtermore, this study is limited to the fully elastic deformation of tight porous media.…”

Section: Discussionmentioning

confidence: 99%

An Analytical Model for Hysteretic Pressure-Sensitive Permeability of Nanoporous Media

et al. 2022

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Hysteretic pressure-sensitive permeability of nanohybrids composed of substantial nanopores is critical to characterizing fluid flow through nanoporous media. Due to the nanoscale effect (gas slippage), complex and heterogeneous pore structures of nanoporous media, the essential controls on permeability hysteresis of nanohybrids are not determined. In this study, a hysteretic pressure sensitive permeability model for nitrogen flow through dry nanoporous media is proposed. The derived model takes into account the nanoscale effect and pore deformation due to effective stress. The model is validated by comparing it with the experimental data. The results show that the calculated permeability and porosity are consistent with the measured results with the maximum relative error of 6.08% and 0.5%, respectively. Moreover, the hysteretic pressure-sensitive permeability of nanohybrids is related to effective stress, gas slippage, pore microstructure parameters, grain quadrilateral angle, and the loss rate of grain quadrilateral angle. The nanoscale effect is crucial to the permeability of nanoporous media. In addition, as impacted by the comprehensive impact of multiple relevant influential parameters, permeability during the pressure unloading process is not a monotonous function but presents complicated shapes. The proposed model can explain, quantify, and predict the permeability hysteresis effect of nanoporous media reasonably well.

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“…The values of water self-diffusion coefficient vary widely in different CNTs, depending on the density, temperature, and confinement [14]. However, for a set of narrow CNTs with the same cross-sectional area but different cross-sectional shapes, the mobilities of water can also differ considerably [15]. Furthermore, it is possible to separate the effect of the CNT surface and the effect of the cross-sectional shape of the confinement [16], and the diffusion mechanisms of ballistic, Fickian and single-file types can be determined by analyzing the style of the time evolution of the mean squared displacement [17].…”

Section: Introductionmentioning

confidence: 99%

CURVATURE AND TEMPERATURE EFFECT ON n-DECANE TRANSPORT IN NARROW CARBON NANOTUBES

Chen

Dong

Chen

2021

WIT Transactions on Engineering Sciences

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Carbon nanotubes (CNTs) are excellent materials for advanced functional nano-elements. They have superior mechanical, electronic, and chemical properties and are widely used in many fields, such as nanomechanics, advanced electronics, biotechnology, and energy. Alkanes transport through CNTs has received widespread attention. This study aims to propose a systematic method to study the coupling effect of curvature and temperature on the n-decane transport through narrow CNTs. The OPLS (optimized potentials for liquid simulations) model and Lennard-Jones potential are used to describe the intermolecular/intramolecular interactions in a typical n-decane/CNT system. All molecular dynamics (MD) simulations are conducted in the NVT ensemble to show the dynamic of n-decane molecules in 1.08, 1.36, and 2.71 nm-diameter single-walled armchair CNTs. The Green-Kubo and Stokes-Einstein expression are combined with the MD simulations to calculate the n-decane/CNT friction coefficient, the n-decane axial self-diffusion coefficient, and viscosity in CNTs. The results show that increased curvature causes the n-decane/CNT friction coefficient to decline rapidly. However, the changes in the axial self-diffusion coefficient and viscosity are non-monotonic. On the contrary, the effect of increasing temperature is just the opposite; that is, for individual CNTs, the axial self-diffusion coefficient generally increases, and the viscosity decreases, but the friction coefficient fluctuates. We also find that the non-monotonic change between the curvature and the axial selfdiffusion coefficient is substantially temperature-independent. An increase in temperature has a positive effect on the axial diffusion of n-decane molecules. However, when the curvature of carbon nanotubes is too large (the 1.08 nm-diameter CNT), there is no way to sustain this positive effect. It is worth emphasizing that even with high temperatures, a CNT with a more significant curvature does not mean that n-decane is more difficult to transport through.

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Shape effect of nanochannels on water mobility

Cited by 5 publications

References 47 publications

Anisotropic diffusion of water molecules in hydroxyapatite nanopores

Anisotropic diffusion of water molecules in hydroxyapatite nanopores

An Analytical Model for Hysteretic Pressure-Sensitive Permeability of Nanoporous Media

CURVATURE AND TEMPERATURE EFFECT ON n-DECANE TRANSPORT IN NARROW CARBON NANOTUBES

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