Abstract
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 language | English |
|---|---|
| Pages (from-to) | 2391-2417 |
| Number of pages | 27 |
| Journal | Molecular Physics |
| Volume | 117 |
| Issue number | 18 |
| Early online date | 7 May 2019 |
| DOIs | |
| Publication status | Published - 17 Sept 2019 |
Keywords
- Liquid crystals
- molecular dynamics
- molecular simulation
- Monte Carlo