Critical Size of Continuum Theory Applicability for Single-Phase Liquid Flow in Nanochannel

Tian, Huanhuan; Huang, W.D.; Li, Min; Wang, Moran

doi:10.1166/jnn.2017.14486

Cited by 7 publications

(2 citation statements)

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“…However, in a later review article [24], Sparreboom et al recommended, as a rule of thumb, that the lower bound can be set to be 10 molecular size, which is consistent with the results presented by Qiao and Aluru [25]. In a recent research work by Tian et al [26], the authors again confirmed that 10-molecular-size can be suitably served as the limit for the continuum theory. Therefore, here we suggest that, in practice, the continuum-based nanoflow flow equations proposed in this work can be conservatively used in nanochannels whose width is of 10 molecular size or greater, even though these equations can be formally used in narrower ones in a straightforward way.…”

Section: Introductionsupporting

confidence: 54%

Water flow behaviour in nanochannels: the surface-force effect and slip length

Connell

Lei

2019

SN Appl. Sci.

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A set of continuum-based flow equations in nanochannels is developed in terms of the general mass and momentum conservation equations. A local, surface-force-included equation of state is used to replace those conventional, bulk ones employed in traditional hydrodynamics. The flow equations are deduced to a form with three coupled ordinary differential equations, but the mass and momentum conservation laws are rigorously satisfied for long nanochannels where the velocity component vertical to the channel wall is present due to the surface-force effect. The present study demonstrates that: under conditions in which the flowrates are realistically accessible, water flow profiles in nanochannels may greatly deviate from the routine molecular dynamics (MD) simulations. Those predicted profiles by extensive MD studies may only apply to the limiting case in which unrealistically large driving-forces in the streaming direction are applied. Hence, the 'slip length' obtained by MD simulations in this way would not be suited to characterise the pertinent slippage effect and the flow enhancement in many cases commonly encountered in real scenarios. The results obtained in this work allow one to have new insights into liquid flow profiles in nanochannels and can be taken to be a useful reference for possible comparison of MD simulations and laboratory tests.

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Section: Introductionsupporting

confidence: 54%

Water flow behaviour in nanochannels: the surface-force effect and slip length

Connell

Lei

2019

SN Appl. Sci.

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“…The copyright holder for this preprint this version posted June 22, 2021. ; https://doi.org/10.1101/2021.06.21.449278 doi: bioRxiv preprint According to Ref. 43 , the ratio of the nanochannel height to approximately the diameter of molecules filling the nanochannel determines whether or not continuum approximations is applicable. By comparing all atomistic molecular dynamics simulations results with the analytical calculations from Navier-Stokes equation, they demonstrated that if this ratio is above 100 then the continuum approximation is valid, below 10 it is not valid, in between the fit between theory and simulation results are not great.…”

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confidence: 99%

Langevin dynamics simulation of protein dynamics in nanopores at microsecond timescales

Muthukumar

Mahalik

Cifello

2021

Preprint

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With rapid advancement in the fields of nanopore analysis of protein, it has become imperative to develop modeling framework for understanding the protein dynamics in nanopores. Such modeling framework should include the effects of electro-osmosis, as it plays significant role during protein translocation in confinement. Currently, the molecular dynamics simulations that include the hydrodynamic effects are limited to a timescale of few 100 ns. These simulations give insight about important events like protein unfolding which occurs in this timescale. But many electrophoresis experiments are limited by a detector resolution of approximately 2.5 microseconds. Analytical theory has been used to interpret protein dynamics at such large timescale. There is a need for molecular modeling of more complex environment and protein shapes which cannot be accounted for by analytical theory. We have developed a framework to study globular protein dynamics in nanopores by using langevin dynamics on a rigid body model of protein and the hydrodynamics is accounted by analytical theory for simple cylindrical nanopore geometry. This framework has been applied to study the dynamics of Ubiquitin translocation in SiNx nanopore by Nir et al. They have reported 7 times decrease in average dwell time of the protein inside the nanopore in response to a small change in pH from 7.0 to 7.2 and the modification of protein charge was attributed for such drastic change. Closer examination using our simulation revealed that the electro-osmotic effects originating due to very small change in the surface electrostatic potential of the nanopore could lead to such a drastic change in protein dynamics.

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Numerical simulation of fluid flow and desalination effects in ceramic membrane channels

Tang

Zhang

2021

Desalination

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Critical Size of Continuum Theory Applicability for Single-Phase Liquid Flow in Nanochannel

Cited by 7 publications

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Water flow behaviour in nanochannels: the surface-force effect and slip length

Water flow behaviour in nanochannels: the surface-force effect and slip length

Langevin dynamics simulation of protein dynamics in nanopores at microsecond timescales

Numerical simulation of fluid flow and desalination effects in ceramic membrane channels

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