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A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
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Structural properties and ring defect formation in discotic liquid crystal nanodroplets.

Daniel Salgado-Blanco1,2, Andrea H Llanas-García2, Enrique Díaz-Herrera3

  • 1Cátedras CONACyT-Centro Nacional de Supercómputo, Instituto Potosino de Investigación Científica y Tecnológica, Camino a la Presa San José 2055, 78216, San Luis Potosí, México.

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Summary

Confined discotic liquid crystals in spherical droplets exhibit unique phase behaviors. Simulations reveal no clear isotropic-nematic transition and the formation of ring disclinations due to boundary effects.

Keywords:
Monte Carlo simulationsconfinementdiscotic liquid crystalsspherical nanodroplets

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Discotic liquid crystals (DLCs) are anisotropic materials with unique self-assembly properties.
  • Confining DLCs within spherical droplets can alter their bulk phase behavior and transition mechanisms.
  • Understanding boundary effects is crucial for designing advanced liquid crystal materials and devices.

Purpose of the Study:

  • To investigate the phase behavior of Gay-Berne discotic liquid crystals confined in spherical droplets.
  • To explore the influence of face-on anchoring and fixed pressure on liquid crystal ordering.
  • To identify emergent phenomena, such as disclinations, arising from confinement and boundary conditions.

Main Methods:

  • Performed NpT (constant particle number, pressure, and temperature) Monte Carlo simulations.
  • Utilized the Gay-Berne potential to model discotic liquid crystal interactions.
  • Simulated systems confined within a spherical droplet with face-on anchoring and fixed pressure.

Main Results:

  • The order parameter versus temperature plot did not show a clear first-order isotropic-nematic transition, unlike unbounded systems.
  • A ring disclination line formed as a stress release mechanism due to the incompatibility of nematic order and radial boundary conditions.
  • A columnar phase emerged at the center of the droplet upon further cooling.

Conclusions:

  • Spherical confinement significantly modifies the isotropic-nematic transition behavior of discotic liquid crystals.
  • Ring disclinations act as a critical stress relief mechanism in confined nematic systems.
  • The study highlights the importance of boundary conditions in dictating the mesophase formation in confined liquid crystals.