Symmetric blends of complementary diblock copolymers

Multiorder parameter approach and Monte Carlo simulations

June Huh, Henk Angerman, Gerrit Ten Brinke

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Symmetric diblock copolymer blends AfB1-f/A1-f/Bf (0 ≤ f ≤ 0.5) are theoretically discussed in terms of a multiorder parameter approach and numerically investigated by Monte Carlo simulations. Theoretically, our main result is that below f ≅ 0.3, but still in the microphase separation region given by 0.21 ≤ f ≤ 0.5, the concentration profiles of the long and short A-blocks as well as the long and short B-blocks are out of phase. Monte Carlo simulations were used to investigate the nature of the phase transition, micro versus macro, as a function off. Using the canonical ensemble, the microphase separation temperature (MIST) was determined. The macrophase separation temperature (MAST) was studied with the semi-grand-canonical ensemble combined with the histogram extrapolation technique. The phase diagram differs considerably from the theoretical predictions due to the stretching/polarization of the molecules already far above the transition temperature, thus stabilizing the macroscopically homogeneous state. The out-of-phase behavior between the long and short blocks near the critical value f ≅ 0.21, separating the micro- and macrophase separation regimes, was confirmed by the simulations.

Original languageEnglish
Pages (from-to)6328-6337
Number of pages10
JournalMacromolecules
Volume29
Issue number19
DOIs
Publication statusPublished - 1996 Sep 9
Externally publishedYes

Fingerprint

Microphase separation
Block copolymers
Phase behavior
Extrapolation
Superconducting transition temperature
Stretching
Phase diagrams
Macros
Phase transitions
Polarization
Temperature
Molecules
Monte Carlo simulation

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Symmetric blends of complementary diblock copolymers : Multiorder parameter approach and Monte Carlo simulations. / Huh, June; Angerman, Henk; Ten Brinke, Gerrit.

In: Macromolecules, Vol. 29, No. 19, 09.09.1996, p. 6328-6337.

Research output: Contribution to journalArticle

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abstract = "Symmetric diblock copolymer blends AfB1-f/A1-f/Bf (0 ≤ f ≤ 0.5) are theoretically discussed in terms of a multiorder parameter approach and numerically investigated by Monte Carlo simulations. Theoretically, our main result is that below f ≅ 0.3, but still in the microphase separation region given by 0.21 ≤ f ≤ 0.5, the concentration profiles of the long and short A-blocks as well as the long and short B-blocks are out of phase. Monte Carlo simulations were used to investigate the nature of the phase transition, micro versus macro, as a function off. Using the canonical ensemble, the microphase separation temperature (MIST) was determined. The macrophase separation temperature (MAST) was studied with the semi-grand-canonical ensemble combined with the histogram extrapolation technique. The phase diagram differs considerably from the theoretical predictions due to the stretching/polarization of the molecules already far above the transition temperature, thus stabilizing the macroscopically homogeneous state. The out-of-phase behavior between the long and short blocks near the critical value f ≅ 0.21, separating the micro- and macrophase separation regimes, was confirmed by the simulations.",
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