Publication: Mapping molecular models to continuum theories for partially miscible fluids

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Title	Mapping molecular models to continuum theories for partially miscible fluids
Authors/Editors*	C. Denniston
Where published*	Phys. Rev. E.
How published*	None
Year*	2004
Volume	69
Number	0
Pages	021505-1
Publisher	xxxxx
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Abstract	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. ©2004 The American Physical Society