Phase behavior and orientational ordering in block copolymers doped with anisotropic nanoparticles

M. A. Osipov, M. V. Gorkunov, A. V. Berezkin, Y. V. Kudryavtsev

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A molecular field theory and coarse-grained computer simulations with dissipative particle dynamics have been used to study the spontaneous orientational ordering of anisotropic nanoparticles in the lamellar and hexagonal phases of diblock copolymers and the effect of nanoparticles on the phase behavior of these systems. Both the molecular theory and computer simulations indicate that strongly anisotropic nanoparticles are ordered orientationally mainly in the boundary region between the domains and the nematic order parameter possesses opposite signs in adjacent domains. The orientational order is induced by the boundary and by the interaction between nanoparticles and the monomer units in different domains. In simulations, sufficiently long and strongly selective nanoparticles are ordered also inside the domains. The nematic order parameter and local concentration profiles of nanoparticles have been calculated numerically using the model of a nanoparticle with two interaction centers and also determined using the results of computer simulations. A number of phase diagrams have been obtained which illustrate the effect of nanoparticle selectivity and molar fraction of the stability ranges of various phases. Different morphologies have been identified by analyzing the static structure factor and a phase diagram has been constructed in coordinates' nanoparticle concentration-copolymer composition. Orientational ordering of even a small fraction of nanoparticles may result in a significant increase of the dielectric anisotropy of a polymer nanocomposite, which is important for various applications.

LanguageEnglish
Article number042706
Number of pages13
JournalPhysical Review E
Volume97
Issue number4
DOIs
Publication statusPublished - 27 Apr 2018

Fingerprint

Block Copolymers
block copolymers
Nanoparticles
nanoparticles
Computer Simulation
Copolymer
computerized simulation
Order Parameter
Phase Diagram
copolymers
phase diagrams
Dissipative Particle Dynamics
molecular theory
Structure Factor
Nanocomposites
Selectivity
Interaction
Hexagon
Field Theory
Anisotropy

Keywords

  • anisotropic nanoparticles
  • molecular theory
  • orientational ordering
  • polymer nanocomposite

Cite this

Osipov, M. A. ; Gorkunov, M. V. ; Berezkin, A. V. ; Kudryavtsev, Y. V. / Phase behavior and orientational ordering in block copolymers doped with anisotropic nanoparticles. In: Physical Review E. 2018 ; Vol. 97, No. 4.
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Phase behavior and orientational ordering in block copolymers doped with anisotropic nanoparticles. / Osipov, M. A.; Gorkunov, M. V.; Berezkin, A. V.; Kudryavtsev, Y. V.

In: Physical Review E, Vol. 97, No. 4, 042706, 27.04.2018.

Research output: Contribution to journalArticle

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