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Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation

Borg, Matthew Karl and Lockerby, Duncan A. and Reese, Jason (2011) Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation. In: 3rd Micro and Nano Flows Conference, MNF11, 2011-08-22 - 2011-08-24.

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Abstract

We present a new hybrid methodology for carrying out multiscale simulations of flow problems lying between continuum hydrodynamics and molecular dynamics, where macro/micro lengthscale separation exists only in one direction. Our multiscale method consists of an iterative technique that couples mass and momentum flux between macro and micro domains, and is tested on a converging/diverging nanochannel case containing flow of a simple Lennard-Jones liquid. Comparisons agree well with a full MD simulation of the same test case.