Abstract
Non-equilibrium molecular dynamics simulations are employed in order to access the detailed atomic behavior of fluids moving in nanochannels and to quantify the associated energy dissipation. Nanochannels of various degrees of wall hydrophobicity/hydrophilicity and roughness are studied. Dimensional arguments that include the role of the atomistic model parameters allow us to derive a functional expression for the Darcy–Weisbach friction factor, f, so that macroscopic flow estimates of f can be compared to those for nanochannel flows. The NEMD simulations allow us to take into account parameters such as wall/fluid interaction which are neglected in the macroscopic theories and embed proposed modifications in classical relations. The methodology forms the basis for generating Moody’s-like diagrams for nanoscale conduit flows where the range of the relative roughness parameter is significantly larger than in macroflows.
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Abbreviations
- A :
-
Cross-sectional area in a channel
- D :
-
Diffusion coefficient
- \(D_{\text{h}}\) :
-
Hydraulic diameter
- f :
-
Darcy–Weisbach friction factor
- \(f_{\text{ext}}\) :
-
Magnitude of external driving force
- \(h\) :
-
Channel width
- \(h_{\text{av}}\) :
-
Theoretical channel width
- \(h_{\text{l}}\) :
-
Wall roughness length
- \(h_{\text{d}}\) :
-
Wall roughness height
- H loss :
-
Energy loss per unit mass
- J p :
-
Microscopic stress tensor
- K :
-
Spring constant
- k B :
-
Boltzman constant
- L :
-
Length of a channel segment
- M :
-
Total mass
- m :
-
Particle mass
- N :
-
Number of particles
- r eq :
-
Position of a wall atom on fcc lattice site
- r i :
-
Position vector of atom i
- \({\mathbf{r}}_{ij}\) :
-
Distance vector between ith and jth atom
- Re :
-
Reynolds number
- T :
-
Temperature
- \(u(r_{ij} )\) :
-
LJ potential of atom i with atom j
- \(\rlap{--} V\) :
-
Volume
- v :
-
Average fluid velocity at a channel cross-section
- \(\dot{\gamma }\) :
-
Strain rate
- Δp :
-
Pressure drop
- ε f :
-
Fluid energy parameter in the LJ potential
- ε w :
-
Wall energy parameter in the LJ potential
- θ :
-
Contact angle
- μ :
-
Coefficient of shear viscosity
- ν :
-
Coefficient of kinematic viscosity
- ρ f :
-
Fluid density
- ρ w :
-
Wall density
- σ f :
-
Fluid length parameter in the LJ potential
- σ w :
-
Wall length parameter in the LJ potential
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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-funded by the European Social Fund (ESF) and National Resources.
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Liakopoulos, A., Sofos, F. & Karakasidis, T.E. Friction factor in nanochannel flows. Microfluid Nanofluid 20, 24 (2016). https://doi.org/10.1007/s10404-015-1699-5
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DOI: https://doi.org/10.1007/s10404-015-1699-5