Research Papers: Flows in Complex Systems

A Study on Slip Characteristics Using Hybrid Particle-Continuum Method

[+] Author and Article Information
Jiandong Yang

Department of Modern Mechanics,
University of Science and Technology of China,
Hefei 230027, China
e-mail: yjdjjy@mail.ustc.edu.cn

Zhenhua Wan, Liang Wang

Department of Modern Mechanics,
University of Science and Technology of China,
Hefei 230027, China

Dejun Sun

Department of Modern Mechanics,
University of Science and Technology of China,
Hefei 230027, China
e-mail: dsun@ustc.edu.cn

1Corresponding author.

Contributed by the Fluids Engineering Division of ASME for publication in the JOURNAL OF FLUIDS ENGINEERING. Manuscript received November 8, 2017; final manuscript received March 25, 2018; published online May 2, 2018. Assoc. Editor: Kwang-Yong Kim.

J. Fluids Eng 140(10), 101101 (May 02, 2018) (11 pages) Paper No: FE-17-1725; doi: 10.1115/1.4039862 History: Received November 08, 2017; Revised March 25, 2018

An effective boundary potential has been proposed to solve nonperiodic boundary condition (NPBC) of hybrid method. The optimized hybrid method is applied to investigate the influences of the channel height and solid–liquid interaction parameters on slip characteristics of Couette flows in micro/nanochannels. By changing the channel height, we find that the relative slip lengths show the obvious negative correlation with the channel height and fewer density oscillations are generated near the solid wall in the larger channel height. Moreover, we continue to investigate the solid–liquid interaction parameters, including the solid–liquid energy scales ratio (C1) and solid–liquid length scales ratio (C2). The results show that the solid–liquid surface changes from hydrophobic to hydrophilic with the increase of C1, the arrangement of liquid particles adjacent to the solid particles is more disorganized over the hydrophobic solid–liquid surface compared with the hydrophilic surface, and the probability of the liquid particles that appear near the solid particles becomes smaller. Meanwhile, the relative slip lengths are minimum when the liquid and solid particles have the same diameter. Furthermore, the relative slip lengths follow a linear relationship with the shear rate when the solid–liquid interaction parameters change. The plenty computational time has been saved by the present hybrid method compared with the full molecular dynamics simulation (FMD) in this paper.

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Karniadakis, G. E. , Beskok, A. , and Aluru, N. , 2006, Microflows and Nanoflows: Fundamentals and Simulation, Vol. 29, Springer Science & Business Media, New York. [PubMed] [PubMed]
Yang, X. , and Zheng, Z. C. , 2010, “ Effects of Channel Scale on Slip Length of Flow in Micro/Nanochannels,” ASME J. Fluids Eng., 132(6), p. 061201. [CrossRef]
Thompson, P. A. , and Troian, S. M. , 1997, “ A General Boundary Condition for Liquid Flow at Solid Surfaces,” Nature, 389(6649), pp. 360–362. [CrossRef]
Lauga, E. , Brenner, M. , and Stone, H. , 2006, Handbook of Experimental Fluid Dynamics, Springer, New York, Chap. 15.
Neto, C. , Evans, D. R. , Bonaccurso, E. , Butt, H.-J. , and Craig, V. S. , 2005, “ Boundary Slip in Newtonian Liquids: A Review of Experimental Studies,” Rep. Prog. Phys., 68(12), pp. 2859–2897. [CrossRef]
Zhu, Y. , and Granick, S. , 2002, “ Limits of the Hydrodynamic No-Slip Boundary Condition,” Phys. Rev. Lett., 88(10), p. 106102. [CrossRef] [PubMed]
Cottin-Bizonne, C. , Barrat, J.-L. , Bocquet, L. , and Charlaix, E. , 2003, “ Low-Friction Flows of Liquid at Nanopatterned Interfaces,” Nat. Mater., 2(4), pp. 237–240. [CrossRef] [PubMed]
Sbragaglia, M. , Benzi, R. , Biferale, L. , Succi, S. , and Toschi, F. , 2006, “ Surface Roughness-Hydrophobicity Coupling in Microchannel and Nanochannel Flows,” Phys. Rev. Lett., 97(20), p. 204503. [CrossRef] [PubMed]
Priezjev, N. V. , 2007, “ Rate-Dependent Slip Boundary Conditions for Simple Fluids,” Phys. Rev. E, 75(5), p. 051605. [CrossRef]
Asproulis, N. , and Drikakis, D. , 2010, “ Boundary Slip Dependency on Surface Stiffness,” Phys. Rev. E, 81(6), p. 061503. [CrossRef]
Asproulis, N. , and Drikakis, D. , 2011, “ Wall-Mass Effects on Hydrodynamic Boundary Slip,” Phys. Rev. E, 84(3), p. 031504. [CrossRef]
Priezjev, N. V. , 2010, “ Relationship Between Induced Fluid Structure and Boundary Slip in Nanoscale Polymer Films,” Phys. Rev. E, 82(5), p. 051603. [CrossRef]
Yen, T. , Soong, C. , and Tzeng, P. , 2007, “ Hybrid Molecular Dynamics-Continuum Simulation for Nano/Mesoscale Channel Flows,” Microfluid. Nanofluid., 3(6), pp. 665–675. [CrossRef]
Mohamed, K. , and Mohamad, A. , 2010, “ A Review of the Development of Hybrid Atomistic–Continuum Methods for Dense Fluids,” Microfluid. Nanofluid., 8(3), pp. 283–302. [CrossRef]
Vu, V. H. , Trouette, B. , To, Q. D. , and Chénier, E. , 2016, “ Multi-Scale Modelling and Hybrid Atomistic-Continuum Simulation of Non-Isothermal Flows in Microchannels,” Microfluid. Nanofluid., 20(2), p. 43.
Weinan, E. , Engquist, B. , Li, X. , Ren, W. , and Vanden-Eijnden, E. , 2007, “ Heterogeneous Multiscale Methods: A Review,” Commun. Comput. Phys., 2(3), pp. 367–450.
O’connell, S. T. , and Thompson, P. A. , 1995, “ Molecular Dynamics–Continuum Hybrid Computations: A Tool for Studying Complex Fluid Flows,” Phys. Rev. E, 52(6), p. R5792. [CrossRef]
Hadjiconstantinou, N. G. , and Patera, A. T. , 1997, “ Heterogeneous Atomistic-Continuum Representations for Dense Fluid Systems,” Int. J. Mod. Phys. C, 8(4), pp. 967–976. [CrossRef]
Li, J. , Liao, D. , and Yip, S. , 1998, “ Coupling Continuum to Molecular-Dynamics Simulation: Reflecting Particle Method and the Field Estimator,” Phys. Rev. E, 57(6), pp. 7259–7267. [CrossRef]
Li, J. , Liao, D. , and Yip, S. , 1999, “ Nearly Exact Solution for Coupled Continuum/MD Fluid Simulation,” J. Comput.-Aided Mater. Des., 6(2–3), pp. 95–102. [CrossRef]
Li, J. , Liao, D. , and Yip, S. , 1998, “ Imposing Field Boundary Conditions in Md Simulation of Fluids: Optimal Particle Controller and Buffer Zone Feedback,” Mater. Res. Soc. Symp. Proc., 538, pp. 473–478. [CrossRef]
Flekkøy, E. , Wagner, G. , and Feder, J. , 2000, “ Hybrid Model for Combined Particle and Continuum Dynamics,” Europhys. Lett., 52(3), pp. 271–276. [CrossRef]
Delgado-Buscalioni, R. , and Coveney, P. , 2003, “ Continuum-Particle Hybrid Coupling for Mass, Momentum, and Energy Transfers in Unsteady Fluid Flow,” Phys. Rev. E, 67(4), p. 046704. [CrossRef]
Nie, X. B. , Chen, S. Y. , and Robbins, M. O. , 2004, “ A Continuum and Molecular Dynamics Hybrid Method for Micro- and Nano-Fluid Flow,” J. Fluid Mech., 500, pp. 55–64. [CrossRef]
Nie, X. , Chen, S. , and Robbins, M. O. , 2004, “ Hybrid Continuum-Atomistic Simulation of Singular Corner Flow,” Phys. Fluids, 16(10), pp. 3579–3591. [CrossRef]
Nie, X. , Robbins, M. O. , and Chen, S. , 2006, “ Resolving Singular Forces in Cavity Flow: Multiscale Modeling From Atomic to Millimeter Scales,” Phys. Rev. Lett., 96(13), p. 134501. [CrossRef] [PubMed]
Werder, T. , Walther, J. H. , and Koumoutsakos, P. , 2005, “ Hybrid Atomistic–Continuum Method for the Simulation of Dense Fluid Flows,” J. Comput. Phys., 205(1), pp. 373–390. [CrossRef]
Cui, J. , He, G. W. , and Qi, D. W. , 2006, “ A Constrained Particle Dynamics for Continuum-Particle Hybrid Method in Micro- and Nano-Fluidics,” Acta Mech. Sin., 22(6), pp. 503–508. [CrossRef]
Kalweit, M. , and Drikakis, D. , 2008, “ Coupling Strategies for Hybrid Molecular-Continuum Simulation Methods,” J. Mech. Eng. Sci., 222(5), pp. 797–806. [CrossRef]
Kalweit, M. , and Drikakis, D. , 2008, “ Multiscale Methods for Micro/Nano Flows and Materials,” J. Comput. Theor. Nanosci., 5(9), pp. 1923–1938. [CrossRef]
Kalweit, M. , and Drikakis, D. , 2010, “ On the Behaviour of Fluidic Material at Molecular Dynamics Boundary Conditions Used in Hybrid Molecular-Continuum Simulations,” Mol. Simul., 36(9), pp. 657–662. [CrossRef]
Zhou, W. , Luan, H. , He, Y. , Sun, J. , and Tao, W. , 2014, “ A Study on Boundary Force Model Used in Multiscale Simulations With Non-Periodic Boundary Condition,” Microfluid. Nanofluid., 16(3), pp. 587–595. [CrossRef]
Wu, H. , Fichthorn, K. , and Borhan, A. , 2014, “ An Atomistic–Continuum Hybrid Scheme for Numerical Simulation of Droplet Spreading on a Solid Surface,” Heat Mass Transfer, 50(3), pp. 351–361. [CrossRef]
Jeong, M. , Kim, Y. , Zhou, W. , Tao, W. Q. , and Ha, M. Y. , 2017, “ Effects of Surface Wettability, Roughness and Moving Wall Velocity on the Couette Flow in Nano-Channel Using Multi-Scale Hybrid Method,” Comput. Fluids, 147, pp. 1–11. [CrossRef]
Wang, Q. , Ren, X.-G. , Xu, X.-H. , Li, C. , Ji, H.-Y. , and Yang, X.-J. , 2017, “ Coupling Strategies Investigation of Hybrid Atomistic-Continuum Method Based on State Variable Coupling,” Adv. Mater. Sci. Eng., 2017, p. 1014636.
Bian, X. , Deng, M. , Tang, Y.-H. , and Karniadakis, G. E. , 2016, “ Analysis of Hydrodynamic Fluctuations in Heterogeneous Adjacent Multidomains in Shear Flow,” Phys. Rev. E, 93(3), p. 033312. [CrossRef] [PubMed]
Ren, X.-G. , Wang, Q. , Xu, L.-Y. , Yang, W.-J. , and Xu, X.-H. , 2017, “ Hacpar: An Efficient Parallel Multiscale Framework for Hybrid Atomistic–Continuum Simulation at the Micro- and Nanoscale,” Adv. Mech. Eng., 9(8), pp. 1–13.
Kotsalis, E. , Walther, J. H. , and Koumoutsakos, P. , 2007, “ Control of Density Fluctuations in Atomistic-Continuum Simulations of Dense Liquids,” Phys. Rev. E, 76(1), p. 016709. [CrossRef]
Kotsalis, E. M. , Walther, J. H. , Kaxiras, E. , and Koumoutsakos, P. , 2009, “ Control Algorithm for Multiscale Flow Simulations of Water,” Phys. Rev. E, 79(4 Pt 2), p. 045701. [CrossRef]
Issa, K. , and Poesio, P. , 2014, “ Algorithm to Enforce Uniform Density in Liquid Atomistic Subdomains With Specular Boundaries,” Phys. Rev. E, 89(4), p. 043307. [CrossRef]
Huang, Z. , Guo, Z. , Yue, T. , and Chan, K. , 2010, “ Non-Periodic Boundary Model With Soft Transition in Molecular Dynamics Simulation,” Europhys. Lett., 92(5), p. 50007. [CrossRef]
Sun, J. , He, Y.-L. , and Tao, W.-Q. , 2010, “ Scale Effect on Flow and Thermal Boundaries in Micro-/Nano-Channel Flow Using Molecular Dynamics–Continuum Hybrid Simulation Method,” Int. J. Numer. Methods Eng., 81(2), pp. 207–228.
Thompson, P. A. , and Robbins, M. O. , 1990, “ Shear Flow Near Solids: Epitaxial Order and Flow Boundary Conditions,” Phys. Rev. A, 41(12), p. 6830. [CrossRef] [PubMed]
Stevens, M. J. , Mondello, M. , Grest, G. S. , Cui, S. , Cochran, H. , and Cummings, P. , 1997, “ Comparison of Shear Flow of Hexadecane in a Confined Geometry and in Bulk,” J. Chem. Phys., 106(17), pp. 7303–7314. [CrossRef]
Rapaport, D. C. , 2004, The Art of Molecular Dynamics Simulation, Cambridge University Press, New York. [CrossRef]
Sun, J. , He, Y. L. , Tao, W. Q. , Rose, J. W. , and Wang, H. S. , 2012, “ Multi-Scale Study of Liquid Flow in Micro/Nanochannels: Effects of Surface Wettability and Topology,” Microfluid. Nanofluid, 12(6), pp. 991–1008. [CrossRef]
Sun, J. , He, Y. L. , Tao, W. , Yin, X. , and Wang, H. , 2012, “ Roughness Effect on Flow and Thermal Boundaries in Microchannel/Nanochannel Flow Using Molecular Dynamics-Continuum Hybrid Simulation,” Int. J. Numer. Methods Eng., 89(1), pp. 2–19. [CrossRef]
Delgado-Buscalioni, R. , and Coveney, P. , 2003, “ Usher: An Algorithm for Particle Insertion in Dense Fluids,” J. Chem. Phys., 119(2), pp. 978–987. [CrossRef]
Heinbuch, U. , and Fischer, J. , 1989, “ Liquid Flow in Pores: Slip, No-Slip, or Multilayer Sticking,” Phys. Rev. A, 40(2), pp. 1144–1146. [CrossRef]
Cieplak, M. , Koplik, J. , and Banavar, J. R. , 2001, “ Boundary Conditions at a Fluid-Solid Interface,” Phys. Rev. Lett, 86(5), pp. 803–806. [CrossRef] [PubMed]
Galea, T.-M. , and Attard, P. , 2004, “ Molecular Dynamics Study of the Effect of Atomic Roughness on the Slip Length at the Fluid–Solid Boundary During Shear Flow,” Langmuir, 20(8), pp. 3477–3482. [CrossRef] [PubMed]
Zhao, L. , Ji, J. , Tao, L. , and Lin, S. , 2016, “ Ionic Effects on Supercritical CO2–Brine Interfacial Tensions: Molecular Dynamics Simulations and a Universal Correlation With Ionic Strength, Temperature, and Pressure,” Langmuir, 32(36), pp. 9188–9196. [CrossRef] [PubMed]


Grahic Jump Location
Fig. 1

The schematic of the channel flow model configuration and hybrid computational domain: (a) the model of the MD simulation region including the liquid particle and solid particle, (b) the configuration of hybrid region, and (c) the configuration of O region

Grahic Jump Location
Fig. 2

(a) The location diagram of virtual particle region, (b) schematic for effective boundary force, and (c) the comparison of boundary force from periodic molecular simulation and corrected molecular simulation

Grahic Jump Location
Fig. 3

The simulation results of the Couette flow with the top wall velocity Uup = 1.0σ/τ and the bottom wall velocity Ubo = 0: (a) The transient velocity profiles. The solid lines denote the pure continuum solution, the dotted line denotes the analytical solutions, the solid markers denote the MD solution in particle region, and the empty markers denote the continuum solution in the continuum region. (b) The velocity of the middle of the overlap region for different time intervals. The dots denote the velocity transferred from P region to C region and the line denotes the pure continuum solution.

Grahic Jump Location
Fig. 4

The convergence rate of hybrid velocity toward the reference analytical solutions

Grahic Jump Location
Fig. 5

The velocity profiles in equilibrium state of the Couette flow with different solid–liquid interaction parameters. The solid markers: C1 = 0.2, C2 = 0.75, C3 = 4; the half solid markers: C1 = 0.6, C2 = 0.75, C3 = 4; and the empty markers: C1 = 0.6, C2 = 1.0, C3 = 1. The MD solution in P region, the continuum solution in C region, and simulation results of Cui et al. [28] are denoted by five-pointed star markers, the circle markers, and the square markers, respectively. The dotted lines are the fitting curve.

Grahic Jump Location
Fig. 13

The relative slip lengths with the shear rate increasing: (a) C1 = 0.1, 1, 4, and 10; C2 = 0.76 and (b) C1 = 0.1; C2 = 0.6, 0.7, 0.76, and 1.0

Grahic Jump Location
Fig. 14

The computational time required 40,000 time-step as the function of the channel height. The half solid circle markers represent the computational time obtained by the present hybrid method, the half solid square markers represent the computational time obtained the FMD method.

Grahic Jump Location
Fig. 12

The dimensionless slip velocity and the relative slip lengths with C2 increasing: (a) Lz = 22σ, 45σ, 72σ, and 100σ; C1 = 0.1 and (b) Lz = 22σ; C1 = 0.1, 1.0, 4.0, and 10.0

Grahic Jump Location
Fig. 11

The comparisons of the occurrence probability with the different C1: (a), (c), and (e) for the first layer; (b), (d), and (f) for the second layer

Grahic Jump Location
Fig. 10

The configurations of the MD region at different C1, the red particles are the solid particles and the brown particles are the liquid particles: (a) C1 = 0.1, (b) C1 = 1.4, and (c) C1 = 20

Grahic Jump Location
Fig. 9

The dimensionless velocity profiles along the z direction with different C1

Grahic Jump Location
Fig. 8

The dimensionless slip velocity and the relative slip lengths at different channel heights (Lz = 22σ, 45σ, 72σ, and 100σ) with C1 increasing

Grahic Jump Location
Fig. 7

The density profiles near the bottom wall at the different channel heights

Grahic Jump Location
Fig. 6

The dimensionless slip velocity and the relative slip lengths with the channel height increasing: (a) C1 = 0.1, 1.0, 4.0, and 10.0; C2 = 0.76 and (b) C1 = 0.1; C2 = 0.6, 0.7, 0.76, and 1.0




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