An Algorithm for Simulating Equilibrium Adsorption Characteristics of Branched Copolymer Chains at Solid-Liquid Interface

An algorithm is developed for simulating adsorption of tree type block‐branched copolymer chains, of arbitrary architecture, from dilute solutions to solid surfaces. A continuum form of the self‐consistent field (SCF) theory is used. The chain architecture is first represented by a convergent tree‐g...

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Bibliographic Details
Published in:Macromolecular theory and simulations 2007-05, Vol.16 (4), p.412-429
Main Authors: Austine, Juedu, Mohite, Lalaso V., Juvekar, Vinay A.
Format: Article
Language:English
Subjects:
adsorption
Applied sciences
branched
continuum model
copolymer
Exact sciences and technology
mean field theory
Organic polymers
Physicochemistry of polymers
Properties and characterization
random flight model
Solution and gel properties
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Summary:An algorithm is developed for simulating adsorption of tree type block‐branched copolymer chains, of arbitrary architecture, from dilute solutions to solid surfaces. A continuum form of the self‐consistent field (SCF) theory is used. The chain architecture is first represented by a convergent tree‐graph, which is then converted into a special type of the connectivity matrix. This matrix is used for computing the configurational statistics of the chains in the adsorbed layer. The crucial step in the algorithm is to compute the junction (branch point) probability weights. A stepwise procedure for computing these probability weights is described. The capability of the algorithm has been demonstrated using illustrative examples.
ISSN:1022-1344
1521-3919
DOI:10.1002/mats.200600070