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Structural Organization of Water‐Containing Nafion: A Cellular‐Automaton‐Based Simulation
Author(s) -
Mologin Dmitrii A.,
Khalatur Pavel G.,
Khokhlov Alexei R.
Publication year - 2002
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 - 10.1002/1521-3919(20020601)11:5<587::aid-mats587>3.0.co;2-p
Subject(s) - ionomer , nafion , cellular automaton , copolymer , membrane , materials science , side chain , solvent , molecular dynamics , polymer chemistry , chemical physics , chemical engineering , computer science , chemistry , polymer , computational chemistry , algorithm , composite material , organic chemistry , electrode , electrochemistry , biochemistry , engineering
Using the cellular‐automaton‐based simulation technique, we study the processes of self‐organization in the systems of comb‐like copolymers with strongly attracting (end‐functionalized) side‐chains in the presence of low‐molecular‐weight water‐like solvent. This molecular level modeling reflects the basic features of the specific structural organization of perfluorosulfonic acid ionomer (Nafion) with certain amount of physisorbed water. We compare the simulation data with the existing phenomenological models used in the literature to describe the structural features of water‐swollen ionomer membranes and the results of our previous calculations based on the mutually consistent integral equation theory and the chemically realistic rotational isomeric state (RIS) model. Our attention is focused on the effect of water on the local aggregate structure, the shape of mixed, water‐containing aggregates, and on system morphology.