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Molecular dynamics simulation on flows in nano-ribbed and nano-grooved channels

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Abstract

We present molecular dynamics simulation results on fluid and transport properties for nanochannel flows. The upper channel wall is constructed from periodic roughness elements and flows are simulated both in longitudinal (ribs) and transverse (grooves) direction and are compared to respective flat-wall channel flows. Various wall/fluid interaction strength ratios are considered for the simulations, covering typical hydrophilic and hydrophobic channels. We show that groove orientation (ribs and grooves) has a primitive effect on flow mainly due to slip length increase in a ribbed-wall channel. The transport properties of the fluid are significantly affected by wall wettability, as, in flows past an hydrophobic wall, the diffusion coefficient presents anisotropy, shear viscosity attains a minimum value and thermal conductivity increases.

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Abbreviations

c v :

Specific heat

D i :

Diffusion coefficient, i = ch for channel average and i = lay for local/layer average

\(D_{i}^{||}\) :

Parallel to the flow diffusion coefficient, i = ch for channel average and i = lay for local/layer average

\(D_{i}^{T}\) :

Transverse to the flow diffusion coefficient, i = ch for channel average and i = lay for local/layer average

d :

System dimensionality

\(F_{ext}^{x,y}\) :

Magnitude of external driving force in the x- or y-direction

g h :

Groove height

g l :

Groove length

\(h\) :

Channel height

\({\mathbf{I}}\) :

Unitary matrix

\(J_{q}^{x}\) :

Microscopic heat flow

k B :

Boltzman constant

L s,eff :

Effective slip length

m :

Atomic mass

N :

Number of atoms

N lay :

Number of atoms in a layer

r i :

Position vector of atom i

\({\mathbf{r}}_{ij}\) :

Distance vector between ith and jth atom

T :

Temperature

V:

Volume

z * :

Normalized distances in the z-direction

ε w/f :

Energy parameter in the LJ potential, w for wall particles, f for fluid particles

λ i :

Thermal conductivity, i = ch for channel average and i = lay for local/layer average

η s,i :

Shear viscosity, i = ch for channel average and i = lay for local/layer average

ρ :

Fluid density

σ :

Length parameter in the LJ potential

\(\upsilon_{i}\) :

Speed velocity magnitude of atom i

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Acknowledgments

This project was implemented under the “ARISTEIA II” Action of the “OPERATIONAL PROGRAMME EDUCATION AND LIFELONG LEARNING” and is co-founded by the European Social Fund (ESF) and National Resources.

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Authors and Affiliations

  1. Department of Civil Engineering, School of Engineering, University of Thessaly, Pedion Areos, 38834, Volos, Greece

    Filippos Sofos, Theodoros E. Karakasidis, Antonios E. Giannakopoulos & Antonios Liakopoulos

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  1. Filippos Sofos
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  2. Theodoros E. Karakasidis
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  3. Antonios E. Giannakopoulos
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  4. Antonios Liakopoulos
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Correspondence to Theodoros E. Karakasidis.

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Sofos, F., Karakasidis, T.E., Giannakopoulos, A.E. et al. Molecular dynamics simulation on flows in nano-ribbed and nano-grooved channels. Heat Mass Transfer 52, 153–162 (2016). https://doi.org/10.1007/s00231-015-1601-8

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