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Phase separation of an asymmetric binary fluid mixture confined in a nanoscopic slit pore: Molecular-dynamics simulations | | K. Bucior
; L. Yelash
; K. Binder
; | | Date: |
9 Apr 2008 | | Abstract: | As a generic model system of an asymmetric binary fluid mixture, hexadecane
dissolved in carbon dioxide is considered, using a coarse-grained bead-spring
model for the short polymer, and a simple spherical particle with Lennard-Jones
interactions for the carbon dioxide molecules. In previous work, it has been
shown that this model reproduces the real phase diagram reasonable well, and
also the initial stages of spinodal decomposition in the bulk following a
sudden expansion of the system could be studied. Using the parallelized
simulation package ESPResSo on a multiprocessor supercomputer, phase separation
of thin fluid films confined between parallel walls that are repulsive for both
types of molecules are simulated in a rather large system (1356 x 1356 x 67.8
A^3, corresponding to about 3.2 million atoms). Following the sudden system
expansion, a complicated interplay between phase separation in the directions
perpendicular and parallel to the walls is found: in the early stages the
hexadecane molecules accumulate mostly in the center of the slit pore, but as
the coarsening of the structure in the parallel direction proceeds, the
inhomogeneity in the perpendicular direction gets much reduced. Studying then
the structure factors and correlation functions at fixed distances from the
wall, the densities are essentially not conserved at these distances, and hence
the behavior differs strongly from spinodal decomposition in the bulk. Some of
the characteristic lengths show a nonmonotonic variation with time, and simple
coarsening described by power-law growth is only observed if the domain sizes
are much larger than the film thickness. | | Source: | arXiv, 0804.1530 | | Services: | Forum | Review | PDF | Favorites | |
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