Local distribution and orientation of anisotropic nanoparticles in microphase-separated symmetric diblock copolymers has been simulated using dissipative particle dynamics and analyzed with a molecular theory. It has been demonstrated that nanoparticles are characterized by a non-trivial orientational ordering in the lamellar phase due to their anisotropic interactions with isotropic monomer units. In the simulations, the maximum concentration and degree of ordering are attained for non-selective nanorods near the domain boundary. In this case, the nanorods have a certain tendency to align parallel to the interface in the boundary region and perpendicular to it inside the domains. Similar orientation ordering of nanoparticles located at the lamellar interface is predicted by the molecular theory which takes into account that the nanoparticles interact with monomer units via both isotropic and anisotropic potentials. Computer simulations enable one to study the effects of the nanorod concentration, length, stiffness, and selectivity of their interactions with the copolymer components on the phase stability and orientational order of nanoparticles. If the volume fraction of the nanorods is lower than 0.1, they have no effect on the copolymer transition from the disordered state into a lamellar microstructure. Increasing nanorod concentration or nanorod length results in clustering of the nanorods and eventually leads to a macrophase separation, whereas the copolymer preserves its lamellar morphology. Segregated nanorods of length close to the width of the diblock copolymer domains are stacked side by side into smectic layers that fill the domain space. Thus, spontaneous organization and orientation of nanorods leads to a spatial modulation of anisotropic composite properties which may be important for various applications.
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14 April 2017
Research Article|
April 13 2017
Ordering of anisotropic nanoparticles in diblock copolymer lamellae: Simulations with dissipative particle dynamics and a molecular theory
Anatoly V. Berezkin
;
Anatoly V. Berezkin
1
Technische Universität München
, James-Franck-Str. 1, 85747 Garching, Germany
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Yaroslav V. Kudryavtsev
;
Yaroslav V. Kudryavtsev
a)
2Topchiev Institute of Petrochemical Synthesis,
Russian Academy of Sciences
, Leninsky Prosp. 29, 119991 Moscow, Russia
3Frumkin Institute of Physical Chemistry and Electrochemistry,
Russian Academy of Sciences
, Leninsky Prosp. 31, 119071 Moscow, Russia
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Maxim V. Gorkunov;
Maxim V. Gorkunov
4Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,”
Russian Academy of Sciences
, Leninsky Prosp. 59, 119333 Moscow, Russia
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Mikhail A. Osipov
Mikhail A. Osipov
2Topchiev Institute of Petrochemical Synthesis,
Russian Academy of Sciences
, Leninsky Prosp. 29, 119991 Moscow, Russia
5Department of Mathematics,
University of Strathclyde
, Glasgow G1 1XH, Scotland, United Kingdom
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a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 146, 144902 (2017)
Article history
Received:
February 24 2017
Accepted:
March 27 2017
Citation
Anatoly V. Berezkin, Yaroslav V. Kudryavtsev, Maxim V. Gorkunov, Mikhail A. Osipov; Ordering of anisotropic nanoparticles in diblock copolymer lamellae: Simulations with dissipative particle dynamics and a molecular theory. J. Chem. Phys. 14 April 2017; 146 (14): 144902. https://doi.org/10.1063/1.4979897
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