Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/38100
Title: Crystal stability of diblock copolymer micelles in solution
Keywords: Diblock copolymers
Micelles
Effective potentials
Issue Date: 2009
Publisher: Taylor & Francis Online
Citation: MOLINA, J. J. et al. Crystal stability of diblock copolymer micelles in solution. Molecular Physics, [S.l.], v. 107, n. 4/6, 2009.
Abstract: We investigate the relative stability of the disordered phase and of four crystal structures of micelles resulting from the self-assembly of AB diblock copolymers in semi-dilute solutions. Starting from the micelle–micelle pair distribution functions determined previously in the disordered fluid phase by Monte Carlo simulations of a coarse-grained model of diblock copolymers, we extract effective pair potentials v(r) between micelle centres of mass by a novel extrapolation/inversion technique. These v(r) are used in extensive Monte Carlo simulations of micellar assemblies to determine the structures, mean-square displacements, and free energies of four ordered phases including FCC, BCC, diamond and the less common A15 crystals. For micelle densities close to melting, we predict the most stable structures to be FCC and A15, with the latter phase having the lowest free energy for micelles with small cores and large coronae, in agreement with recent predictions for micelles forming in copolymer melts
URI: https://www.tandfonline.com/doi/full/10.1080/00268970902877779
http://repositorio.ufla.br/jspui/handle/1/38100
Appears in Collections:DFI - Artigos publicados em periódicos

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