Connecting the Motion of Atoms to Macroscopic Behavior
Mark O. Robbins (Johns Hopkins Univ.)

We describe work on hybrid algorithms that treat regions of high strain and strain gradient atomistically and the remaining volume as a continuum. Both descriptions are used in an overlap region, and they provide boundary conditions for each other at the extremities of the overlap region. These boundary conditions are on atomic displacements in solid simulations and particle fluxes in fluid simulations, with flux between continuum and atomistic regions included. Tests against all atomistic simulations validate the method for cavity flow, contact line motion, and solid contact between single asperities and self-affine surfaces.

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