Phase Transitions and Hysteresis for a Simple Model Liquid Crystal by Replica-Exchange Monte Carlo Simulations

Akie Kowaguchi, Paul E. Brumby, Kenji Yasuoka

Research output: Contribution to journalArticlepeer-review

Abstract

In this work, the advantages of applying the temperature and pressure replica-exchange method to investigate the phase transitions and the hysteresis for liquid-crystal fluids were demonstrated. In applying this method to the commonly used Hess-Su liquid-crystal model, heat capacity peaks and points of phase co-existence were observed. The absence of a smectic phase at higher densities and a narrow range of the nematic phase were reported. The identity of the crystalline phase of this system was found to a hexagonal close-packed solid. Since the nematic-solid phase transition is strongly first order, care must be taken when using this model not to inadvertently simulate meta-stable nematic states at higher densities. In further analysis, the Weighted Histogram Analysis Method was applied to verify the precise locations of the phase transition points.

Original languageEnglish
JournalMolecules (Basel, Switzerland)
Volume26
Issue number5
DOIs
Publication statusPublished - 2021 Mar 5

Keywords

  • liquid crystal
  • Monte Carlo
  • replica exchange

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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