Continuum-particle hybrid methods for dense fluids
We outline a hybrid multiscale algorithm for the simulation of dense fluids by coupling molecular dynamics and continuum fluid dynamics, here described by the incompressible Navier-Stokes equations. We estimate the required sampling of the atomistic system to achieve sufficiently accurate boundary condition for the continuum system. This analysis indicate that momentum flux (pressure) tensor requires an intractable number of samples (O(108)), hence penalizing flux based coupling algorithms. For the present systems we therefore employ a density based, alternating Schwarz algorithm to couple the two system. The boundary conditions at the interface between the two regions is imposed by inserting or deleting atoms in a buffer region using the USHER algorithm. Preliminary results indicate, that the forcing of the continuum may be achieved using appropriate source terms in the momentum equations.
KeywordsFractional Error Continuum Fluid Dynamic Bulk Water System
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- [DBC03a]R. Delgado-Buscalioni and P. V. Coveney. Continuum-particle hybrid coupling for mass, momentum, and energy transfers in unsteady flow. Phys. Rev.E 67:046704-1-046704-13, 2003.Google Scholar
- [GM03]M. C. Gordillo and J. Martí. Water on the outside of carbon nanotube bundles. Phys. Rev., B 67:205425–1–205425–42003.Google Scholar
- [KZWW03]P. Koumoutsakos, U. Zimmerli, T. Werder, and J. H. Walther. Nanoscale fluid mechanics. ASME/SPIE handbook of Nanotechnology, page in press, 2003.Google Scholar
- [LL59]L. D. Landau and E. M. Lifshitz. Fluid Mechanics, volume 6. Pergamon Press, Oxford1959.Google Scholar
- [sta99]STAR-CD version 3.1a. manual, 1999.Google Scholar
- [TTKB98]Riina Tehver, Flavio Toigo, Joel Koplik, and Jayanth R. Banavar. Thermal walls in computer simulations. Phys. Rev.E 57(1):R17–R201998.Google Scholar
- [WWJK03]J. H. Walther, T. Werder, R. L. Jaffe, and P. Koumoutsakos. Hydrodynamic properties of carbon nanotubes. Phys. Rev. E, page accepted, 2003.Google Scholar