2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

Atomistic-Continuum Simulations of Carbon Nanotubes in LIquids

P. Koumoutsakos, E. Kotsalis, J.H. Walther and A. Dupuis
ETH Zurich, CH

Keywords:
multiscale modeling, carbon nanotubes, liquids

Abstract:
We consider atomistic continuum simulations of carbon nanotube configurations embedded in flows of dense liquids. We consider Schwartz domain decompositions algorithms implying that non-periodic boundary conditions are imposed on the molecular system. In these algorithms, a boundary force is imposed at the molecular system in order to account properly for the virial component of the pressure. This force results in density fluctuations that depend on the state point of the liquid. We determine the boundary force by using a simple control algorithm for the density fluctuations. The results indicate that the present approach outperforms state-of-the-art algorithms while its simplicity makes it suitable for any type of coupling between atomistic and continuum descriptions of dense fluids. We present results of flows coupling Molecular Dynamics with Finite Element discretization and Lattice Boltzmann Models of the Navier-Stokes equations

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Nanotech 2007 Conference Program Abstract

 
 

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