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Molecular simulations of entangled defect structures around nanoparticles in nematic liquid crystals

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)59-69
Number of pages11
JournalLiquid Crystals
Issue number1
Early online date13 Mar 2017
DateAccepted/In press - 12 Feb 2017
DateE-pub ahead of print - 13 Mar 2017
DatePublished (current) - 2 Jan 2018


We investigate the defect structures forming around two nanoparticles in a Gay–Berne nematic liquid crystal using molecular simulations. For small separations, disclinations entangle both particles forming the figure of eight, the figure of omega and the figure of theta. These defect structures are similar in shape and occur with a comparable frequency to micron-sized particles studied in experiments. The simulations reveal fast transitions from one defect structure to another suggesting that particles of nanometre size cannot be bound together effectively. We identify the ‘three-ring’ structure observed in previous molecular simulations as a superposition of the different entangled and non-entangled states over time and conclude that it is not itself a stable defect structure.

    Research areas

  • algorithmic classification, defects, disclination, Molecular-simulation, nematic

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    Licence: CC BY-NC-ND


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