A simple theory of weakly inhomogeneous fluids

Schlijper, A. G.; Smit, Berend

doi:10.1016/0378-3812(92)85074-i

Cited by 3 publications

(1 citation statement)

References 8 publications

(10 reference statements)

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“…As for the van der Waals loop, it was found that the natural iteration method does not converge for the range of T and ρ corresponding to the liquid state, and it has been unsuccessful to derive the van der Waals loop. However, a liquid-like state is derived for a system confined inside a narrow slit [4] from a linearized equation of (3.12) [4,9]. It can be shown [4] that the Persus-Yevick equation can be derived by linearizing (3.9) in ρ.…”

Section: [J Amentioning

confidence: 99%

Infinitesimal lattice-constant treatment of liquid

Kikuchi

Baal

2000

Modelling Simul. Mater. Sci. Eng.

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The gas-liquid phase transition of a mono-atomic molecular fluid is studied by placing atoms and vacancies in cubic cells of a simple cubic lattice and by reducing the lattice constant to infinitesimal. The cluster variation method is used to formulate the entropy for three choices of the basic clusters: all shapes and orientations of cell pairs, all cell triplets and all cell quartets. The first two cases fail to derive a stable liquid phase. When we introduce certain approximations to the basic iterative equations of the quartet case, a stable liquid phase appears, although numerical results violate certain thermodynamic relations. The triplet formulation leads to the Persus-Yevick equation as a linearized form, and is also related to the hyper-netted chain equation through a slight modification.

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Section: [J Amentioning

confidence: 99%

Infinitesimal lattice-constant treatment of liquid

Kikuchi

Baal

2000

Modelling Simul. Mater. Sci. Eng.

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Adsorption of Polymeric Lattice Fluids at a Noninteracting Hard Wall: A Comparison of Discretized Polymer-Reference Interaction Site Model (RISM) Theory, Scheutjens−Fleer Theory, and Monte Carlo Simulations

1997

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at a noninteracting hard wall : a comparison of discretized polymer-reference interaction site model (RISM) theory, Scheurtjens-Fleer theory, and Monte Carlo simulations. Langmuir, 13(10), 2784-2790. https://doi.org/10.A discretized version of the polymer-reference interaction site model (RISM) theory is investigated on its capabilities to assess the adsorption behavior of interacting polymeric lattice fluids near a flat wall. Both the density profile of the fluid at the wall and the equation of state of the bulk fluid (obtained from the density profile via a method of Dickman) are compared to Monte Carlo simulations. The profiles are also compared to the outcome of a classical lattice-based adsorption theory, the Scheutjens-Fleer formalism.At all bulk packing fractions, the Scheutjens-Fleer theory is found to be superior to the polymer-RISM theory, although it is made plausible that the performance of the discretized polymer-RISM theory can be improved significantly by using a nonreversal random walk intramolecular distribution, instead of the random walk intramolecular distribution used in this work.

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