Abstract:A multilayer model of the
interface between a solid and a regular solution
has been developed by
treating the solution phase in the grand canonical ensemble.
The partition functions
necessary for the evaluation of the grand partition function
are obtained using either
the quasi-chemical or Bragg-Williams approximations.
The equilibrium
concentration profile normal to the interface is then found from the
maximum term in the
multiple sum for the grand partition function. The adsorption,
surface tensio… Show more
“…Density functional calculations performed by Röcken et al (8) and similar calculations for adsorption of an associating fluid (14) have revealed some details of the phase diagrams. One should perhaps mention that the DF calculations for continuous systems have been also confirmed (15) by the calculations based on a mean-field type theory (16)(17)(18) for lattice systems with nearest-neighbor interactions. However, neither DF calculations for the continuous system nor the mean-field calculations for the lattice system have been compared with relevant computer simulation studies.…”
“…Density functional calculations performed by Röcken et al (8) and similar calculations for adsorption of an associating fluid (14) have revealed some details of the phase diagrams. One should perhaps mention that the DF calculations for continuous systems have been also confirmed (15) by the calculations based on a mean-field type theory (16)(17)(18) for lattice systems with nearest-neighbor interactions. However, neither DF calculations for the continuous system nor the mean-field calculations for the lattice system have been compared with relevant computer simulation studies.…”
“…. , liquids (18). Recently, this approach has been expanded to enable predictions for adsorption on porous solids (19), for r a ( N a ) for molecules of species a.…”
“…No more than one molecule is permitted at a given lattice site, and each pair of molecules in adjacent sites contributes ε to the potential energy. It can be shown (11)(12)(13)(14) that in the mean-field approximation the grand potential of the system is = (ε/2)
…”
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