Abstract
This study performed the molecular dynamic simulations to investigate the boundary behavior of liquid water with entrapped gas bubbles over various hydrophilic roughened substrates. A “liquid–gas–vapor coexistence setup” was employed to maintain a constant thermodynamic state during individual equilibrium simulations and corresponding non-equilibrium Poiseuille flow cases. The two roughened substrates (Si(100) and graphite) adopted in this study present similar contact angles and slip length with gas-free fluid. By considering the effects of argon molecules at the interface, we demonstrated that the boundary slip behavior differed dramatically between these two rough wall channels. This divergence can be attributed to differences in the morphology of argon bubble at the interface due to discrepancies in the atomic arrangement and wall–fluid interaction energy. Furthermore, the density of gas at the interface had a significant impact on the effective slip length of the roughened graphite substrate, whereas shear rate \(\dot{\gamma }\) presented no noticeable influence. On the roughened Si(100) surface, the morphology of the argon bubbles exhibited far higher meniscus curvature and unstable properties under hydrodynamic effects. Thus, this substrate exhibited no slip to slight negative slip and no remarkable influence from either the density of gas at the interface or shear rate. In the present study, we demonstrate that the morphology and behavior of interfacial gas bubbles are influenced by the parameters of wall–fluid interaction as well as the atomic arrangement of the substrate. Our results related to nanochannel flow reveal that different surfaces, such as Si(100) and graphite, may possess similar intrinsic wettability; however, properties of the interfacial gas bubbles can lead to noticeable changes in interfacial characteristics resulting in various degrees of boundary slippage.
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References
Argyris D, Tummala NR, Striolo A, Cole DR (2008) Molecular structure and dynamics in thin water films at the silica and graphite surfaces. J Phys Chem C 112(35):13587–13599
Bocquet L, Barrat JL (2007) Flow boundary conditions from nano-to micro-scales. Soft Matter 3(6):685–693
Bonaccurso E, Butt HJ, Craig VS (2003) Surface roughness and hydrodynamic boundary slip of a Newtonian fluid in a completely wetting system. Phys Rev Lett 90:144501
Cao BY, Chen M, Guo ZY (2006) Liquid flow in surface-nanostructured channels studied by molecular dynamics simulation. Phys Rev E 74:066311
Cao BY, Sun J, Chen M, Guo ZY (2009) Molecular momentum transport at fluid-solid interfaces in MEMS/NEMS: a review. Int J Mol Sci 10(11):4638–4706
Cheng JT, Giordano N (2002) Fluid flow through nanometer-scale channels. Phys Rev E 65:031206
Cottin-Bizonne C, Barrat JL, Bocquet L, Charlaix E (2003) Low-friction flows of liquid at nanopatterned interfaces. Nat Mater 2(4):237–240
Dammer SM, Lohse D (2006) Gas enrichment at liquid-wall interfaces. Phys Rev Lett 96:206101
Gao P, Feng JJ (2009) Enhanced slip on a patterned substrate due to depinning of contact line. Phys Fluids 21:102102
Gordillo MC, Martí J (2010) Effect of surface roughness on the static and dynamic properties of water adsorbed on graphene. J Phys Chem B 114(13):4583–4589
Gu X, Chen M (2011) Shape dependence of slip length on patterned hydrophobic surfaces. Appl Phys Lett 99(6):063101
Harting J, Kunert C, Hyväluoma J (2010) Lattice Boltzmann simulations in microfluidics: probing the no-slip boundary condition in hydrophobic, rough, and surface nanobubble laden microchannels. Microfluid Nanofluid 8(1):1–10
Ho TA, Papavassiliou DV, Lee LL, Striolo A (2011) Liquid water can slip on a hydrophilic surface. Proc Natl Acad Sci 108(39):16170–16175
Huang DM, Sender C, Horinek D, Netz RR, Bocquet L (2008) Water slippage versus contact angle: a quasiuniversal relationslip. Phys Rev Lett 101:226101
Hyväluoma J, Harting J (2008) Slip flow over structured surfaces with entrapped microbubbles. Phys Rev Lett 100:246001
Hyväluoma J, Kunert C, Harting J (2011) Simulations of slip flow on nanobubble-laden surfaces. J Phys Cond Matter 23(18):184106
Joly L, Ybert C, Trizac E, Bocquet L (2004) Hydrodynamics within the electric double layer on slipping surfaces. Phys Rev Lett 93:257805
Joseph S, Aluru NR (2008) Why are carbon nanotubes fast transporters of water? Nano Lett 8(2):452–458
Kasiteropoulou D, Karakasidis TE, Liakopoulos A (2011) Dissipative particle dynamics investigation of parameters affecting planar nanochannel flows. Mater Sci Eng, B 176(19):1574–1579
Kasiteropoulou D, Karakasidis TE, Liakopoulos A (2012) A dissipative particle dynamics study of flow in periodically grooved nanochannels. Int J Numer Methods Fluids 68(9):1156–1172
Kim D, Darve E (2006) Molecular dynamics simulation of electro-osmotic flows in rough wall nanochannels. Phys Rev E 73:051203
Lauga E, Brenner MP, Stone HA (2005) Microfluidics: the no-slip boundary condition. In: Foss J et al (eds) Experimental fluid dynamics, Ch15. Springer, New York
Lee J, Aluru NR (2011) Mechanistic analysis of gas enrichment in gas–water mixtures near extended surfaces. J Phys Chem C 115(35):17495–17502
Maali A, Cohen-Bouhacina T, Kellay H (2008) Measurement of the slip length of water flow on graphite surface. Appl Phys Lett 92(5):053101
Martí J (1999) Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations. J Chem Phys 110:6876
Martini A, Hsu HY, Patankar NA, Lichter S (2008) Slip at high shear rates. Phys Rev Lett 100(20):206001
Neto C, Craig VSJ, Williams DRM (2003) Evidence of shear-dependent boundary slip in Newtonian liquids. Eur Phys J E 12(1):71–74
Priezjev NV, Darhuber AA, Troian SM (2005) Slip behavior in liquid films on surfaces of patterned wettability: comparison between continuum and molecular dynamics simulations. Phys Rev E 71(4):041608
Quéré D (2008) Wetting and roughness. Annu Rev Mater Res 38:71–99
Rapaport DC (2004) The art of molecular dynamics simulation. Cambridge university press, Cambridge
Sbragaglia M, Benzi R, Biferale L, Succi S, Toschi F (2006) Surface roughness-hydrophobicity coupling in microchannel and nanochannel flows. Phys Rev Lett 97(20):204503
Sendner C, Horinek D, Bocquet L, Netz RR (2009) Interfacial water at hydrophobic and hydrophilic surfaces: slip, viscosity, and diffusion. Langmuir 25(18):10768–10781
Sofos F, Karakasidis TE, Liakopoulos A (2009) Transport properties of liquid argon in krypton nanochannels: anisotropy and non-homogeneity introduced by the solid walls. Int J Heat Mass Transf 52(3):735–743
Sofos F, Karakasidis TE, Liakopoulos A (2012) Surface wettability effects on flow in rough wall nanochannels. Microfluid Nanofluid 12:25–31
Sofos F, Karakasidis TE, Liakopoulos A (2013) Parameters affecting slip length at the nanoscale. J Comput Theor Nanosci 10(3):648–650
Soong CY, Yen TH, Tzeng PY (2007) Molecular dynamics simulation of nanochannel flows with effects of wall lattice-fluid interactions. Phys Rev E 76(3):036303
Tandon V, Kirby BJ (2008) Zeta potential and electroosmotic mobility in microfluidic devices fabricated from hydrophobic polymers: 2 slip and interfacial water structure. Electrophoresis 29(5):1102–1114
Thompson PA, Troian SM (1997) A general boundary condition for liquid flow at solid surfaces. Nature 389:360–362
Tretheway DC, Meinhart CD (2004) A generating mechanism for apparent fluid slip in hydrophobic microchannels. Phys Fluids 16:1509
Tretyakov N, Müller M (2013) Correlation between surface topography and slippage: a molecular dynamics study. Soft Matter 9:3613–3623
Vinogradova OI, Belyaev AV (2011) Wetting, roughness and flow boundary conditions. J Phys Cond Matter 23(18):184104
Wang CL, Li ZX, Li JY, Xiu P, Hu J, Fang HP (2008) High density gas state at water/graphite interface studied by molecular dynamics simulation. Chin Phys B 17(7):2646
Yen TH (2011) Wetting characteristics of nanoscale water droplet on silicon substrates with effects of surface morphology. Mol Simul 37(9):766–778
Zhu Y, Granick S (2001) Rate-dependent slip of Newtonian liquid at smooth surfaces. Phys Rev Lett 87(9):096105
Zhu Y, Granick S (2002) Limits of the hydrodynamic no-slip boundary condition. Phys Rev Lett 88(10):106102
Zhu W, Singer SJ, Zheng Z, Conlisk AT (2005) Electro-osmotic flow of a model electrolyte. Phys Rev E 71(4):041501
Acknowledgments
This study was supported by the National Science Council of the R. O. C. (Taiwan) through the Grant NSC 101-2221-E-012-002-MY2.
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Yen, TH. Molecular dynamics simulation of fluid containing gas in hydrophilic rough wall nanochannels. Microfluid Nanofluid 17, 325–339 (2014). https://doi.org/10.1007/s10404-013-1299-1
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DOI: https://doi.org/10.1007/s10404-013-1299-1