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Monte Carlo simulation of micelle formation in block copolymer solutions
Author(s) -
Viduna David,
Milchev Andrey,
Binder Kurt
Publication year - 1998
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/(sici)1521-3919(19981101)7:6<649::aid-mats649>3.0.co;2-j
Subject(s) - micelle , copolymer , gyration , monte carlo method , radius of gyration , relaxation (psychology) , materials science , polymer chemistry , morse potential , monomer , chemistry , thermodynamics , chemical physics , polymer , physics , aqueous solution , composite material , mathematics , statistics , psychology , social psychology , geometry , quantum mechanics
Short block copolymers in selective solvents (bad for A‐block, good for B‐block) are modeled by flexible bead‐spring chains, where beads interact with short range Morse potentials of variable strength. It is shown that already very short chains ( N A = N B = 2) exhibit a rather well‐defined critical micelle concentration (cmc). The mass distribution of the micelles and their gyration tensor components as well as their internal structure are studied. It is shown that the relaxation time increases exponentially with the strength E AA of the attractive energy between the A‐monomers, and thus frozen‐in micelles of medium size are obtained when E AA is chosen too large. Our results are compared to studies of related but somewhat different models.