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Title: 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
Authors: Janssen, RHC ×
Nies, Eric
Cifra, P #
Issue Date: Jan-1997
Publisher: Amer chemical soc
Series Title: Langmuir vol:13 issue:10 pages:2784-2790
Abstract: 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.
ISSN: 0743-7463
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Molecular Imaging and Photonics
Polymer Chemistry and Materials
× corresponding author
# (joint) last author

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