Molecular simulation of liquid crystals

Research output: Contribution to journalReview article (Academic Journal)peer-review

58 Citations (Scopus)


This article reviews recent progress in the computer simulation of liquid crystals at the molecular level. It covers the use of simple rigid-body models of the constituent molecules, and more detailed modelling via atomistic force fields. Bulk mesophases, inhomogeneous systems, and interfaces are discussed. Recent progress in calculating elastic properties and dynamics is summarised. As well as presenting an overview, some specific topics of recent interest are highlighted: the biaxial nematic phase, chiral phases, ionic liquid crystals, and charge-transfer systems.

Original languageEnglish
Pages (from-to)2391-2417
Number of pages27
JournalMolecular Physics
Issue number18
Early online date7 May 2019
Publication statusPublished - 17 Sept 2019


  • Liquid crystals
  • molecular dynamics
  • molecular simulation
  • Monte Carlo


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