Abstract
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.
Highlights
Advances in micro-and nanotechnology over the last decades paved the way for the development of new nanofluidic devices, in which the channel dimensions are less than 100 nm [1]
Molecular dynamics simulations were performed to study the influence of two temperature control strategies on water flow behaviour inside planar nanochannel when the flow was induced by force acting on each water molecule in the channel
Two temperature control strategies were studied: (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
Summary
Advances in micro-and nanotechnology over the last decades paved the way for the development of new nanofluidic devices, in which the channel dimensions are less than 100 nm [1] In such devices, novel and unique features emerge, as the channel dimensions are in the same order as the Debye length, the characteristic length of various biomolecules (DNR, protein, etc.), and even the lengths of intermolecular interactions in fluids. The fluid properties near the channel walls deviate from bulk behaviour due to the fluid–solid interactions, and the classic continuum theory does not directly apply at liquid–solid interface [10,11] For these reasons, the fluid flow behaviour and flow parameters in various nanoconfinements (such as tubes and channels) have become a subject of molecular dynamics (MD) simulation research, as the MD simulation technique provides powerful predictive capabilities while the experimental methods still face challenges related to nanoscale measurement
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