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Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
06:26

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Published on: May 15, 2017

Diffusivity maximum in a reentrant nematic phase.

Tillmann Stieger1, Marco G Mazza1, Martin Schoen1,2

  • 1Stranski-Lab for Physical and Theoretical Chemistry, Berlin Institute of Technology, 135 June 17th Street, Berlin 10623, Germany.

International Journal of Molecular Sciences
|July 28, 2012
PubMed
Summary
This summary is machine-generated.

Simulations reveal liquid crystals exhibit a reentrant nematic phase upon cooling, with diffusion increasing due to molecular order. This behavior aligns with experimental data and may stem from repulsive interactions.

Keywords:
diffusiondynamicsnematicreentrant phase

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Computational chemistry

Background:

  • Liquid crystals exhibit complex phase transitions upon changes in temperature and pressure.
  • Understanding the behavior of confined liquid crystals is crucial for developing advanced materials.
  • Reentrant phase transitions, where a phase reappears upon further cooling, are of significant scientific interest.

Purpose of the Study:

  • To investigate the phase transitions and self-diffusion behavior of confined liquid crystals using molecular dynamics simulations.
  • To explore the occurrence of a reentrant nematic phase and its relationship with molecular ordering and interactions.
  • To compare simulation results with experimental data for validation and further understanding.

Main Methods:

  • Molecular dynamics simulations employing the Gay-Berne-Kihara model for confined liquid crystals.
  • Isobaric cooling protocols to observe phase transitions (isotropic, nematic, smectic A, and reentrant nematic).
  • Analysis of the temperature dependence of the self-diffusion coefficient across different phases.

Main Results:

  • The standard isotropic-nematic-smectic A phase transitions were observed upon isobaric cooling.
  • A reentrant nematic phase was identified at lower temperatures.
  • A maximum in the self-diffusion coefficient was found during isobaric cooling, with a dramatic increase in the reentrant phase attributed to high orientational molecular order.
  • The diffusion coefficient followed Arrhenius behavior at lower temperatures, with activation energy for the reentrant phase matching experimental data.

Conclusions:

  • Repulsive interactions are proposed as a key mechanism driving reentrant nematic behavior in both polar and non-polar confined liquid crystals.
  • The simulation accurately reproduces experimental findings regarding the reentrant phase and diffusion characteristics.
  • This study provides molecular-level insights into the complex phase behavior of confined liquid crystals, relevant for materials design.