Mapping molecular models to continuum theories for partially miscible fluids

Details Mapping molecular models to continuum theories for partially miscible fluids Mapping molecular models to continuum theories for partially miscible fluids

2003-10-28

arxiv.org/abs/cond-mat/0310667v1

Physics

Condensed Matter

Soft Condensed Matter

43 pages, 17 figures, RevTex4

Scientific paper

10.1103/PhysRevE.69.021505

We map molecular dynamics simulations of fluid-fluid interfaces onto mesoscale continuum theories for partially miscible fluids. Unlike most previous work, we examine not only the interface order parameter and density profiles, but also the stress. This allows a complete mapping from the length scales of molecular dynamics simulations onto a mesoscale model suitable for a lattice Boltzmann or other mesoscale simulation method. Typical assumptions of mesoscale models, such as incompressibility, are found to fail at the interface, and this has a significant impact on the surface tension. Spurious velocities, found in a number of discrete models of curved interfaces, are found to be minimized when the parameters of the mesoscopic model are made consistent with molecular dynamics results. An improved mesoscale model is given and demonstrated to produce results consistent with molecular dynamics simulations for interfaces with widths down to near molecular size.

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