Mapping molecular simulations to continuum models for binary fluids
C Denniston and MO Robbins, COMPUTER SIMULATION STUDIES IN CONDENSED- MATTER PHYSICS XV, 90, 163-175 (2003).
In this paper we show recent results on how molecular dynamics simulations can be used to quantitatively map out a mesoscopic continuum model for binary fluids. We map not only the order parameter profile, but also the density and the stress. These are essential details in order to be able to fully describe the dynamics. The boundary conditions for a miscible binary fluid are also described. The molecular dynamics reveals unexpected terms in the boundary conditions, information which cannot be obtained by any other method.
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