A hybrid molecular continuum method using point wise coupling

Proceedings of the 6th International Conference on Engineering Computational Technology

Volumn , Issue , 2008, Pages

  Asproulis, N ^a   Kalweit, M ^a   Drikakis, D ^a  

^a CRANFIELD UNIVERSITY   (United Kingdom)

Author keywords

Hybrid continuum molecular methods; Microfluidics; Multiscale modelling; Nanofluidics; Nanotechnology; Polymeric fluids; Slip boundary condition

Indexed keywords

CONTINUUM METHOD; COUETTE FLOWS; HYBRID CONTINUUM-MOLECULAR METHODS; INDUSTRIAL ENVIRONMENTS; MOLECULAR MODELS; MULTI-SCALE APPROACHES; MULTI-SCALE MODELLING; MULTISCALE NATURE; NUMERICAL MODELLING; POISEUILLE FLOW; POLYMERIC FLUID; SEMICONDUCTOR DESIGN; SLIP BOUNDARY CONDITIONS; TEST CASE;

COMPUTATIONAL CHEMISTRY; MICROFLUIDICS; NANOTECHNOLOGY; POLYMERS;

NANOFLUIDICS;

EID: 84858374501     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

References (51)

1. G. Whitesides. The origins and the future of microfluidics. Nature, 442, 368-373, 2006.
2. A. E. Kamholz, B. H. Weigl, B. A. Finlayson, and P. Yager. Quantitative analysis of molecular interaction in a microfluidic channel: The t-sensor. Analytical Chemistry, 71(23), 5340-5347, 1999.
3. S. Wiggins J.M. Ottino. Introduction: mixing in microfluidics. Phil. Trans. R. Soc. Lond. A, 362, 923-935, 2004.
4. R. Wechsung. Market evolution from microsystems to nanosystems. volume 5118, pages 52-59, 2003.
5. M. Gad-El-Hak. Gas and liquid transport at the microscale. Heat Transfer En-gineering, 27(4), 13-29, 2006.
6. J. Liu, S. Chen, X. Nie, and M. O. Robbins. A continuum-atomistic simulation of heat transfer in micro- and nano-flows. Journal of Computational Physics, 227(1), 279-291, 2007.
7. S.T. O'connell and P.A. Thompson. Molecular dynamics-continuum hybrid computations: A tool for studying complex fluid flows. Physical Review E -Statistical, Nonlinear, and Soft Matter Physics, 52(6), R5792-R5795, 1995.
8. M. Kalweit and D. Drikakis. Hybrid molecular dynamics and continuum. In Proceedings of "Micro and Nano-scale Flows: Advancing Engineering Science and Design", Glasgow, 2006.
9. E. G. Flekkoy, G.Wagner, and J. Feder. Hybrid model for combined particle and continuum dynamics. Europhysics Letters, 52(3), 271-276, 2000.
10. E. G. Flekkoy, R. Delgado-Buscalioni, and P. V. Coveney. Flux boundary conditions in particle simulations. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, 72(2), 1-9, 2005.
11. N. G. Hadjiconstantinou and A. T. Patera. Heterogeneous atomistic-continuum representations for dense fluid systems. International Journal of Modern Physics C, 8(4), 967-976, 1997.
12. T. Werder, J. H. Walther, and P. Koumoutsakos. Hybrid atomistic-continuum method for the simulation of dense fluid flows. Journal of Computational Physics, 205(1), 373-390, 2005.
13. X. Nie, M. O. Robbins, and S. Chen. Resolving singular forces in cavity flow: Multiscale modeling from atomic to millimeter scales. Physical Review Letters, 96(13), 1-4, 2006.
14. Y. C. Wang and G. W. He. A dynamic coupling model for hybrid atomisticcontinuum computations. Chemical Engineering Science, 62(13), 3574-3579, 2007.
15. J. Li, D. Liao, and S. Yip. Nearly exact solution for coupled continuum/md fluid simulation. Journal of Computer-Aided Materials Design, 6(2), 95-102, 1999.
16. W. Ren and E. Weinan. Heterogeneous multiscale method for the modeling of complex fluids and micro-fluidics. Journal of Computational Physics, 204(1), 1-26, 2005.
17. G. Karniadakis, A. Beskok, and N. Aluru. Microflows and Nanoflows: Funda-mentals and Simulation. Springer, New York, 2005.
18. G. Samaey, I. G. Kevrekidis, and D. Roose. Patch dynamics with buffers for homogenization problems. Journal of Computational Physics, 213(1), 264-287, 2006.
19. C. W. Gear, J. Li, and I. G. Kevrekidis. The gap-tooth method in particle simulations. Physics Letters, Section A: General, Atomic and Solid State Physics, 316(3-4), 190-195, 2003.
20. J. M. Hyman. Patch dynamics for multiscale problems. Computing in Science and Engineering, 7(3), 47-53, 2005.
21. G. Samaey, D. Roose, and I. G. Kevrekidis. The gap-tooth scheme for homoge-nization problems. Multiscale Modeling and Simulation, 4(1), 278-306, 2005.
22. C. Vandekerckhove and D. Roose. Accuracy analysis of acceleration schemes for stiff multiscale problems. Journal of Computational and Applied Mathematics, 211(2), 181-200, 2008.
23. X. B. Nie, S. Y. Chen, W. N. E, and M. O. Robbins. A continuum and molecular dynamics hybrid method for micro- and nano-fluid flow. Journal of Fluid Mechanics, (500), 55-64, 2004.
24. N. G. Hadjiconstantinou. Discussion of recent developments in hybrid atomisticcontinuum methods for multiscale hydrodynamics. Bulletin of the Polish Academy of Sciences: Technical Sciences, 53(4), 335-342, 2005.
25. N. G. Hadjiconstantinou. Hybrid atomistic-continuum formulations and the moving contact-line problem. Journal of Computational Physics, 154(2), 245-265, 1999.
26. P. Koumoutsakos. Multiscale flow simulations using particles. Annual Review of Fluid Mechanics, 37, 457-487, 2005.
27. G. Wagner and E. G. Flekkoy. Hybrid computations with flux exchange. Philo-sophical Transactions: Mathematical, Physical and Engineering Sciences (Se-ries A), 362(1821), 1655-1665, 2004.
28. R. Delgado-Buscalioni and P. V. Coveney. Hybrid molecular-continuum fluid dynamics. Philosophical Transactions: Mathematical, Physical and Engineer-ing Sciences (Series A), 362(1821), 1639-1654, 2004.
29. R. Delgado-Buscalioni and P. V. Coveney. Continuum-particle hybrid coupling for mass, momentum, and energy transfers in unsteady fluid flow. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, 67(4 2), 467041-4670413, 2003.
30. L. Verlet. Computer 'experiments' on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. 159, 98-103, 1967.
31. M. P. Allen and D. J. Tildesley. Computer simulation of liquids. Oxford University Press, Oxford, 1987.
32. G. Sutmann. Quantum Simulations of complex many-body systems: From theory to algorithms, lecture notes, volume 10, chapter Classical molecular dynamics, pages 211-254. John von Neumann Institute for Computing, Juelich, NIC Series, 2002.
33. S. J. Plimpton. Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 117, 1-19, 1995. lammps.sandia.gov.
34. E. Shapiro and D. Drikakis. Artificial compressibility, characteristics-based schemes for variable density, incompressible, multi-species flows. part i. derivation of different formulations and constant density limit. Journal of Computa-tional Physics, 210(2), 584-607, 2005.
35. E. Shapiro and D. Drikakis. Artificial compressibility, characteristics-based schemes for variable-density, incompressible, multispecies flows: Part ii. multigrid implementation and numerical tests. Journal of Computational Physics, 210(2), 608-631, 2005.
36. C. Y. Soong, T. H. Yen, and P. Y. Tzeng. Molecular dynamics simulation of nanochannel flows with effects of wall lattice-fluid interactions. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, 76(3), 036303, 2007.
37. P. A. Thompson and S. M. Troian. A general boundary condition for liquid flow at solid surfaces. Nature, 389(6649), 360-362, 1997.
38. T. H. Yen, C. Y. Soong, and P. Y. Tzeng. Hybrid molecular dynamics-continuum simulation for nano/mesoscale channel flows. Microfluidics and Nanofluidics, 3(6), 665-675, 2007.
39. Z. Xu, J. J. De Pablo, and S. Kim. Transport properties of polymer melts from nonequilibrium molecular dynamics. The Journal of Chemical Physics, 102(14), 5836-5844, 1995.
40. D.J. Evans and G.P. Morriss. Statistical mechanics of non-equilibrium liquids. Academic Press, London, 1990.
41. M. Parrinello and A. Rahman. Polymorphic transitions in single crystals: A new molecular dynamics method. Journal of Applied Physics, 52(12), 7182-7190, 1981.
42. D. J. Evans and G. P. Morriss. Non-newtonian molecular dynamics. Computer Physics Reports, 1(6), 298-343, 1984.
43. M. Gad el Hak. Liquids: The holy grail of microfluidic modeling. Physics of Fluids, 17, 100612, 2005.
44. J. Koplik and J. R. Banavar. Continuum deductions from molecular hydrodynamics. Annual Review of Fluid Mechanics, 27, 257-292, 1995.
45. T. M. Galea and P. Attard. Molecular dynamics study of the effect of atomic roughness on the slip length at the fluid-solid boundary during shear flow. Lang-muir, 20(8), 3477-3482, 2004.
46. N. V. Priezjev and S. M. Troian. Influence of periodic wall roughness on the slip behaviour at liquid/ solid interfaces: Molecular-scale simulations versus continuum predictions. Journal of Fluid Mechanics, 554, 25-46, 2006.
47. N. V. Priezjev. Effect of surface roughness on rate-dependent slip in simple fluids. Journal of Chemical Physics, 127(14), 144708, 2007.
48. B. Z. Dlugogorski, M. Grmela, and P. J. Carreau. Viscometric functions for fene and generalized lennard-jones dumbbell liquids in couette flow: Molecular dynamics study. Journal of Non-Newtonian Fluid Mechanics, 48(3), 303-335, 1993.
49. L. E.Wedgewood and R. B. Bird. From molecular models to the solution of flow problems. Industrial and Engineering Chemistry Research, 27(7), 1313-1320, 1988.
50. M. Kroger and S. Hess. Rheological evidence for a dynamical crossover in polymer melts via nonequilibrium molecular dynamics. Physical Review Letters, 85(5), 1128-1131, 2000.
51. M. Kroger. Models for polymeric and anisotropic liquids. Springer-Verlag, New York, 2005.