Macroscopic relations for microscopic properties at the interface between solid substrates and dense fluids

Russo, Antonio; Durán-Olivencia, Miguel A.; Kalliadasis, Serafim; Hartkamp, Remco

doi:10.1063/1.5094911

Cited by 12 publications

(14 citation statements)

References 81 publications

(103 reference statements)

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“…At the nanoscale, surface effects become dominant owing to which the confined fluids start exhibiting unique physical, thermal, electrical and chemical characteristics that differ from the macroscale [8,9]. Various features of a nanochannel, such as its pore size, length, roughness and morphology, greatly influence the transport characteristics of the fluid [10][11][12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges

Sam

Hartkamp

Kannam

et al. 2020

Molecular Simulation

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The intriguing mass transport properties of carbon nanotubes (CNTs) have received widespread attention, especially the rapid transport of water through CNTs due to their atomically smooth wall interiors. Extensive research has been dedicated to the comprehension of various aspects of water flow in contact with CNTs, the most prominent ones being the studies on slip and flow rates. Experimental and computational studies have confirmed an enhanced water flow rate through this graphitic nanoconfinement. However, a quantitative agreement has not yet been attained. These disparities coupled with incomplete knowledge of the mechanisms of water transport at nanoscale regimes are hindering the possibilities to integrate CNTs in numerous nanofluidic applications. In the present review, we focus on the slip and flow rates of water through CNTs and the factors influencing them. We discuss the key sources of discrepancies in water flow rate and suggest directions for future study.

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Section: Introductionmentioning

confidence: 99%

Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges

Sam

Hartkamp

Kannam

et al. 2020

Molecular Simulation

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“…78 Russo et al found that the viscosity enhancement in nanoconfinement becomes more prominent with an increasing hydrophilicity of the channel walls, although variations in local viscosity exist also in hydrophobic channels. 26 Furthermore, Markesteijn et al 34 showed that the viscosities of several water models in a planar nanochannel separated by 4.3 nm distance are in good agreement with viscosities of associated water models without any explicit boundaries. We therefore specified a channel height large enough that scale effect on viscosity is negligible.…”

Section: A Viscosity Calculationmentioning

confidence: 95%

“…This study further distinguishes itself in providing a meticulous viscosity characterization, which is mandatorily required in calculating slip lengths. Viscosity can be calculated from MD simulations using various methods, such as the Green-Kubo formalism, [20][21][22][23] Couette shear flow simulations, [23][24][25][26] periodic perturbation method, 24,27 Stokes-Einstein relation, 28,29 transient-time correlation function, 30 and reverse nonequilibrium method, 31,32 each with their strengths and limitations. Backer et al presented an alternative approach that is based on counterflowing Poiseuille flows without the use of explicit boundaries.…”

Section: Introductionmentioning

confidence: 99%

The role of water models on the prediction of slip length of water in graphene nanochannels

Celebi

Nguyen

Hartkamp

et al. 2019

The Journal of Chemical Physics

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Slip lengths reported from molecular dynamics (MD) simulations of water flow in graphene nanochannels show significant scatter in the literature. These discrepancies are in part due to the used water models. We demonstrate self-consistent comparisons of slip characteristics between the SPC, SPC/E, SPC/Fw, TIP3P, TIP4P, and TIP4P/2005 water models. The slip lengths are inferred using an analytical model that employs the shear viscosity of water and channel average velocities obtained from nonequilibrium MD simulations. First, viscosities for each water model are quantified using MD simulations of counterflowing, force-driven flows in periodic domains in the absence of physical walls. While the TIP4P/2005 model predicts water viscosity at the specified thermodynamic state with 1.7% error, the predictions of SPC/Fw and SPC/E models exhibit 13.9% and 23.1% deviations, respectively. Water viscosities obtained from SPC, TIP4P, and TIP3P models show larger deviations. Next, force-driven water flows in rigid (cold) and thermally vibrating (thermal) graphene nanochannels are simulated, resulting in pluglike velocity profiles. Large differences in the flow velocities are observed depending on the used water model and to a lesser extent on the choice of rigid vs thermal walls. Depending on the water model, the slip length of water on cold graphene walls varied between 34.2 nm and 62.9 nm, while the slip lengths of water on thermal graphene walls varied in the range of 38.1 nm-84.3 nm.

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“…(b) Comparison of our analytical results for ρ s,R/L with those from the Ornstein-Zernike integral equation calculation which is carried out by Zhou et al[9]. Note that the analytical calculation is performed with η tot =2 15 π.…”

mentioning

confidence: 89%

“…Recently, considerable attention has been attracted by confined fluid and their mixture, whose structures and phase behaviors are drastically different from the corresponding bulk system [1]. In such systems, interactions between fluid-pore and fluid-fluid lead usually to interesting phenomena including laying [2], wetting [3,4], capillary condensation [5] and so on. Actually, among various confining geometries, the semipermeable membrane (SPM) has particular importance due to its ability to model the natural biological membranes and synthetic membranes [6,7].…”

Section: Introductionmentioning

confidence: 99%

Structural Properties of the Fluid Mixture Confined by a Semipermeable Membrane: A Density Functional Study

et al. 2020

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Classical density functional theory (DFT) is employed to study the structural properties of a binary fluid mixture confined by a semipermeable membrane. The influences of volume fraction and size asymmetry on three characteristic densities and excess adsorption are investigated in detail. In addition, some of our results are calculated by the analytical method, which agree well with those from the DFT calculations. These results may provide helpful clues to understand the structural properties of other complex fluids or mixture confined by semipermeable membrane.

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Macroscopic relations for microscopic properties at the interface between solid substrates and dense fluids

Abstract: Local structure, thermodynamics, and phase behavior of asymmetric particle mixtures: Comparison between integral equation theories and simulation

Cited by 12 publications

References 81 publications

Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges

Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges

The role of water models on the prediction of slip length of water in graphene nanochannels

Structural Properties of the Fluid Mixture Confined by a Semipermeable Membrane: A Density Functional Study

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