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An Algorithm for Simulating Equilibrium Adsorption Characteristics of Branched Copolymer Chains at Solid‐Liquid Interface
Author(s) -
Austine Juedu,
Mohite Lalaso V.,
Juvekar Vinay A.
Publication year - 2007
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200600070
Subject(s) - copolymer , algorithm , adsorption , chain (unit) , matrix (chemical analysis) , tree (set theory) , materials science , computer science , mathematics , polymer , chemistry , combinatorics , physics , astronomy , composite material
Abstract 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.