Microfluidics and Nanofluidics

, Volume 3, Issue 6, pp 665–675 | Cite as

Hybrid molecular dynamics-continuum simulation for nano/mesoscale channel flows

Research Paper

Abstract

The present study deals with multiscale simulation of the fluid flows in nano/mesoscale channels. A hybrid molecular dynamics (MD)-continuum simulation with the principle of crude constrained Lagrangian dynamics for data exchange between continuum and MD regions is performed to resolve the Couette and Poiseuille flows. Unlike the smaller channel heights, H < 50σ (σ is the molecular length scale, σ ≈ 0.34 nm for liquid Ar), considered in the previous works, this study deals with nano/mesoscale channels with height falling into the range of 44σ ≤ H ≤ 400σ, i.e., O(10)–O(102) nm. The major concerns are: (1) to alleviate statistic fluctuations so as to improve convergence characteristics of the hybrid simulation—a novel treatment for evaluation of force exerted on individual particle is proposed and its effectiveness is demonstrated; (2) to explore the appropriate sizes of the pure MD region and the overlap region for hybrid MD-continuum simulations—the results disclosed that, the pure MD region of at least 12σ and the overlap region of the height 10σ have to be used in this class of hybrid MD-continuum simulations; and (3) to investigate the influences of channel height on the predictions of the flow field and the slip length—a slip length correlation is formulated and the effects of channel size on the flow field and the slip length are discussed.

Keywords

Multiscale simulation Hybrid molecular dynamics-continuum method Nanofluidics Interfacial phenomena Fluid slippage 

Notes

Acknowledgments

The partial support from National Science Council of the Republic of China (Taiwan) through the Grant NSC-95-2221-E-035-052-MY3 is acknowledged.

References

  1. Cottin-Bizonne C, Barrat JL, Bocquet L, Charlaix E (2003) Low-friction flows of liquid at nanopatterned interfaces. Nat Mater 2:237–240CrossRefGoogle Scholar
  2. Delgado-Buscalioni R, Coveney PV (2003) Continuum-particle hybrid coupling for mass, momentum, and energy transfers in unsteady fluid flow. Phys Rev E 67:046704CrossRefGoogle Scholar
  3. Fan XJ, Phan-Thien N, Yong NT, Dian X (2002) Molecular dynamics simulation of a liquid in a complex nano channel flow. Phys Fluids 14:1146–1153CrossRefGoogle Scholar
  4. Flekkoy EG, Wagner G, Feder J (2000) Hybrid model for combined particle and continuum dynamics. Europhys Let 52:271–276CrossRefGoogle Scholar
  5. Flekkoy EG, Delgado-Buscalioni R, Coveney PV(2005) Flux boundary conditions in particle simulations. Phys Rev E 72:026703CrossRefGoogle Scholar
  6. Girifalco LA, Weizer VG (1959) Application of the Morse potential function to cubic metals. Phys Rev 114:687–690CrossRefGoogle Scholar
  7. Hadjiconstantinou NG(1999a) Hybrid atomistic-continuum formulations and the moving contact-line problem. J Comp Phys 154:245–265MATHCrossRefGoogle Scholar
  8. Hadjiconstantinou NG (1999b) Combining atomistic and continuum simulations of contact-line motion. Phys Rev E 59:2475–2478CrossRefGoogle Scholar
  9. Hadjiconstantinou N, Patera AT (1997) Heterogeneous atomistic-continuum representations for dense fluid systems. Int J Mod Phys C 8:967–976CrossRefGoogle Scholar
  10. Hoffmann KA, Chiang ST (1993) Computational fluid dynamics for engineers, vol 1. Engineering Education System Publication, Wichita, p 62Google Scholar
  11. Jabbarzadeh A, Atkinson JD, Tanner RI (1999) Wall slip in the molecular dynamics simulation of thin films of hexadecane. J Chem Phys 110:2612–2620CrossRefGoogle Scholar
  12. Koplik J, Banavar J (1995) Continuum deduction from molecular hydrodynamics. Annu Rev Fluid Mech 27:257–292CrossRefGoogle Scholar
  13. Li J, Liao D, Yip S (1998) Coupling continuum to molecular-dynamics simulation: Reflecting particle method and the field estimator. Phys Rev E 57:7259–7267CrossRefGoogle Scholar
  14. Maekawa K, Itoh A (1995) Friction and tool wear in nano-scale machining- a molecular dynamics approach. Wear 188:115–122CrossRefGoogle Scholar
  15. Nicolas JJ, Gubbins KE, Streett WB, Tiddesley DJ (1979) Equation of state for the Lennard-Jones fluid. Mol Phys 37:1429CrossRefGoogle Scholar
  16. Nie XB, Chen SY, E WN, Robbins MO (2004a) A continuum and molecular dynamics hybrid method for micro- and nano-fluid flow. J Fluid Mech 500:55–64MATHCrossRefGoogle Scholar
  17. Nie XB, Chen SY, Robbins MO (2004b) Hybrid continuum-atomistic simulation of singular corner flow. Phys Fluids 16:3579–3591CrossRefGoogle Scholar
  18. Nie X, Robbins MO, Chen S (2006) Resolving singular forces in cavity flow: multiscale modeling from atomic to millimeter scales. Phys Rev Let 96:134501CrossRefGoogle Scholar
  19. O’Connell ST, Thompson PA (1995) Molecular dynamics-continuum hybrid computations: a tool for studying complex fluid flows. Phys Rev E 52:R5792–R5795CrossRefGoogle Scholar
  20. Soong CY, Wang SH, Tzeng PY (2004) Molecular dynamics simulation of rotating fluids in a cylindrical container. Phys Fluids 16:2814–2827CrossRefGoogle Scholar
  21. Thompson PA, Troian SM (1997) A general boundary condition for liquid flow at solid surfaces. Nature 389:360–362CrossRefGoogle Scholar
  22. Tully JC (1980) Dynamics of gas surface interactions: 3D generalized Langevin model applied to f.c.c. and b.c.c. surface. J Chem Phys 74:1975–1985CrossRefGoogle Scholar
  23. Werder T, Walther JH, Koumoutsakos P (2005) Hybrid atomistic-continuum method for the simulation of dense fluid flows. J Comp Phys 205:373–390MATHCrossRefMathSciNetGoogle Scholar

Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Graduate School of Defense Science Studies, Chung Cheng Institute of TechnologyNational Defense UniversityTahsi, TaoyuanTaiwan, ROC
  2. 2.Department of Aerospace and Systems EngineeringFeng Chia UniversitySeatwen, TaichungTaiwan, ROC
  3. 3.Department of Aeronautical Engineering, Chung Cheng Institute of TechnologyNational Defense UniversityTahsi, TaoyuanTaiwan, ROC

Personalised recommendations