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Computer simulation of anisotropic polymer brushes.

Alla I Tupitsyna1, Anatoly A Darinskii2, Igor Emri3

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|September 10, 2020
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Summary
This summary is machine-generated.

A polymer brush undergoes a liquid-crystal transition when mixed with spherical particles. This transition, driven by sphere concentration, forms ordered structures within the brush, independent of grafting density.

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Area of Science:

  • Polymer Physics
  • Soft Matter Physics
  • Materials Science

Background:

  • Polymer brushes are versatile materials with applications in coatings, sensors, and nanotechnology.
  • Understanding the self-assembly and phase behavior of polymer brushes in complex fluids is crucial for designing advanced materials.

Purpose of the Study:

  • To investigate the liquid-crystal and oriented-domain transitions in polymer brushes composed of anisotropic monomers immersed in a liquid of spherical particles.
  • To determine the influence of sphere concentration and grafting density on the observed phase transitions and resulting structures.

Main Methods:

  • Molecular dynamics simulations were employed to model the behavior of the polymer brush and spherical particles.
  • The study examined both densely-grafted and sparsely-grafted polymer brushes.

Main Results:

  • A liquid-crystal or oriented-domain transition occurs in the polymer brush at a specific sphere concentration.
  • The transition point is largely independent of the grafting density.
  • In densely-grafted brushes, the transition proceeds through a microphase-segregated state with distinct ordered and disordered regions.
  • The ordered microphase, rich in monomers, is near the grafting surface, while the disordered, sphere-rich microphase is at the periphery.
  • Increasing sphere concentration leads to the expansion of the ordered microphase, eventually occupying the entire brush volume.
  • Ordered monomers form smectic structures at lower sphere concentrations and orientationally ordered domains at higher concentrations.

Conclusions:

  • The study reveals a concentration-driven liquid-crystal transition in polymer brushes with anisotropic monomers.
  • The formation of distinct microphases and ordered structures (smectic, domains) is dependent on sphere concentration.
  • Grafting density has a minimal impact on the transition point, suggesting a robust phenomenon driven by monomer-particle interactions.