Continuum simulations of water flow in carbon nanotube membranes

Popadić, Aleksandar; Walther, Jens Honoré; Koumoutsakos, Petros; Praprotnik, Matej

doi:10.1088/1367-2630/16/8/082001

Cited by 25 publications

(16 citation statements)

References 26 publications

(45 reference statements)

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“…The greater computational expenses incurred for MD simulations to characterise flow through nanochannels in the experimental scales prompted Popadic et al [116] to study water transport in CNTs using the continuum approach. The finite volume discretisation method was utilised to solve incompressible steady-state Navier-Stokes equations assuming partialslip boundary conditions.…”

Section: Simulationsmentioning

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: Simulationsmentioning

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 former mechanism implies that the pore is large enough and that resistance is caused by the viscous friction between the bending flow lamina of the fluid when entering or exiting the porous membrane [10,11]. The approach was tested both by molecular dynamic simulations and computational fluid dynamics modelling for single channels of the size of few nanometers [9,14]. In contrast, the mechanism of pore blockage views the membrane surface as collection of adsorption sites, which have a size of adsorbate molecule, so that the interfacial resistance is caused by limited 3 amount of pore sites at the membrane surface compared to the membrane interior.…”

Section: Introductionmentioning

confidence: 99%

Effect of pore size on the interfacial resistance of a porous membrane

Glavatskiy

Bhatia

2017

Journal of Membrane Science

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Fluid transport through nanoporous membranes is subject to additional resistance at the membrane interface, a large part of which is due to the difference in thermodynamic states of the fluid inside and outside the membrane. The state of the fluid confined within a membrane depends on the size of the nanopores, which results in a corresponding dependence of the interfacial resistance. We investigate here the dependence of the thermodynamic resistance on the radius of the nanopore and the thickness of the pore wall, considering the transport of carbon dioxide and methane through carbon nanotubes of radii between 4 Å and 50 Å at room temperature, and wide range of pressures. We find that the thermodynamic resistance strongly depends on the state of the fluid adsorbed in the membrane, which is determined by the size of the pores and the external pressure. In particular, for narrow micropores the thermodynamic resistance has two pressure regimes, being constant at low pressures and increasing gradually at high pressures. Furthermore, moderate and wide pores allow presence of multiple fluid phases with distinct condensation. In the corresponding pressure range the thermodynamic resistance is subjected to large fluctuations, which are not observed for small pores. Furthermore, our results reveal strong dependence of the thermodynamic resistance on the pore radius for very narrow pores and large pressures, when the state of the fluid inside of the membrane is most different from that of the external bulk fluid, with the resistance increasing with decrease in pore radius. Our results also indicate that analyzing the pore size dependence of the interfacial resistance makes it possible to distinguish the contribution of the thermodynamic resistance from the other sources of resistance to fluid flow through the membrane, in particular, the hydrodynamic resistance and the internal resistance. Highlights  Effect of pore size on thermodynamic resistance at the interface of a membrane  Thermodynamic resistance increases on decreasing pore size  Thermodynamic resistance is significant at practical length scales of membranes  In the hysteresis region, desorption resistance is higher than that of adsorption

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“…43,54,[63][64][65][66][67][68][69] Providing an atomistic description of the capillary filling process in its earliest time stage and during the subsequent transition towards a fully developed flow regime, our study allows a complete characterization of the kinetics of liquid imbibition in nanodevices. 43,54,[63][64][65][66][67][68][69] Providing an atomistic description of the capillary filling process in its earliest time stage and during the subsequent transition towards a fully developed flow regime, our study allows a complete characterization of the kinetics of liquid imbibition in nanodevices.…”

Section: Introductionmentioning

confidence: 99%

Early regimes of water capillary flow in slit silica nanochannels

Oyarzua

Walther

Mejı́a

et al. 2015

Phys. Chem. Chem. Phys.

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Molecular dynamics simulations are conducted to investigate the initial stages of spontaneous imbibition of water in slit silica nanochannels surrounded by air. An analysis is performed for the effects of nanoscopic confinement, initial conditions of liquid uptake and air pressurization on the dynamics of capillary filling. The results indicate that the nanoscale imbibition process is divided into three main flow regimes: an initial regime where the capillary force is balanced only by the inertial drag and characterized by a constant velocity and a plug flow profile. In this regime, the meniscus formation process plays a central role in the imbibition rate. Thereafter, a transitional regime takes place, in which, the force balance has significant contributions from both inertia and viscous friction. Subsequently, a regime wherein viscous forces dominate the capillary force balance is attained. Flow velocity profiles identify the passage from an inviscid flow to a developing Poiseuille flow. Gas density profiles ahead of the capillary front indicate a transient accumulation of air on the advancing meniscus. Furthermore, slower capillary filling rates computed for higher air pressures reveal a significant retarding effect of the gas displaced by the advancing meniscus.

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Continuum simulations of water flow in carbon nanotube membranes

Cited by 25 publications

References 26 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

Effect of pore size on the interfacial resistance of a porous membrane

Early regimes of water capillary flow in slit silica nanochannels

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