Nano-scale water Poiseuille flow: MD computational experiment

Maknickas, Algirdas; Skarbalius, Gediminas; Džiugys, Algis; Misiulis, Edgaras

doi:10.1063/5.0007798

Cited by 4 publications

(1 citation statement)

References 20 publications

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“…Furthermore, the first two density peaks were located at distances σ CuO and 2σ CuO from the atomistic planes of copper walls, while the distance in which the fluctuating behaviour persisted into the channel was around 4σ CuO . Such oscillatory behaviour in density profiles can be explained by correlated effects of long-range molecular attraction and short-range repulsion between copper and oxygen atoms, and was observed not only in nanoconfined water flow simulations [56,61] but also in flow simulations of LJ fluids [28,32], CO 2 , and n-octanes [62].…”

Section: Water Density Profilesmentioning

confidence: 84%

Molecular Dynamics Study on Water Flow Behaviour inside Planar Nanochannel Using Different Temperature Control Strategies

et al. 2021

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In the present paper, molecular dynamics simulations were performed to study the influence of two temperature control strategies on water flow behaviour inside planar nanochannel. In the simulations, the flow was induced by the force acting on each water molecule in the channel. Two temperature control strategies were considered: (a) frozen wall simulations, in which the dynamics of confining wall atoms was not solved and the thermostat was applied to the water, and (b) dynamic wall simulations, in which the dynamics of confining wall atoms was solved, and the thermostat was applied to walls while water was simulated in the microcanonical ensemble. The simulation results show that the considered temperature control strategies has no effect on the shape of the water flow profile, and flow behaviour in the channel is well described by the Navier–Stokes equation solution with added slip velocity. Meanwhile, the slip velocity occurring at the boundaries of the channel is linearly dependent on the magnitude of the flow inducing force in both frozen wall and dynamic wall simulations. However, the slip velocity is considerably greater in simulations when the wall dynamics are solved in contrast to the frozen wall simulations.

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Section: Water Density Profilesmentioning

confidence: 84%

Molecular Dynamics Study on Water Flow Behaviour inside Planar Nanochannel Using Different Temperature Control Strategies

et al. 2021

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Develop dissipative particle dynamics method to study the fluid flow and heat transfer of Ar and O2 flows in the micro- and nanochannels with precise atomic arrangement versus molecular dynamics approach

Taghipour

Karimipour

Afrand

et al. 2020

J Therm Anal Calorim

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Nonequilibrium Molecular Dynamics Method to Generate Poiseuille-Like Flow between Lipid Bilayers

Otawa,

Itoh,

Okumura

2024

J. Chem. Theory Comput.

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There are various flows inside and outside cells in vivo. Nonequilibrium molecular dynamics (NEMD) simulation is a useful tool for understanding the effects of these flows on the dynamics of biomolecules. We propose an NEMD method to generate a Poiseuille-like flow between lipid bilayers. We extended the conventional equilibrium MD method to produce a flow by adding constant external force terms to the water molecules. Using the Lagrange multiplier method, the center of mass of the lipid bilayer is constrained so that the flow does not sweep away the lipid bilayer, but the individual lipid molecules fluctuate. The temperature of the system is controlled properly in the solution and membrane by using the Nose−Hoover thermostat. We found that the flow velocity increases linearly as the applied external force term increases. It is possible to estimate the appropriate value of acceleration to generate a flow with an arbitrary velocity using this proportional relation once a single short MD simulation is performed. We also found that the flow between two lipid bilayers is slower than the analytical solution of the Navier−Stokes equations between rigid parallel plates due to the interactions between water molecules and the membrane. This method can be applied not only to a flow on lipid membranes but also to a flow on soft surfaces generally.

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Nano-scale water Poiseuille flow: MD computational experiment

Cited by 4 publications

References 20 publications

Molecular Dynamics Study on Water Flow Behaviour inside Planar Nanochannel Using Different Temperature Control Strategies

Molecular Dynamics Study on Water Flow Behaviour inside Planar Nanochannel Using Different Temperature Control Strategies

Develop dissipative particle dynamics method to study the fluid flow and heat transfer of Ar and O2 flows in the micro- and nanochannels with precise atomic arrangement versus molecular dynamics approach

Nonequilibrium Molecular Dynamics Method to Generate Poiseuille-Like Flow between Lipid Bilayers

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