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Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals

Wilson, Mark Richard; Yu, Gary; Potter, Thomas D.; Walker, Martin; Gray, Sarah Jane; Li, Jing; Boyd, Nicola Jane

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Gary Yu

Thomas Potter
PGR Student Doctor of Philosophy

Martin Walker

Sarah Jane Gray

Jing Li

Nicola Jane Boyd


Over the last decade, the availability of computer time, together with new algorithms capable of exploiting parallel computer architectures, has opened up many possibilities in molecularly modelling liquid crystalline systems. This perspective article points to recent progress in modelling both thermotropic and lyotropic systems. For thermotropic nematics, the advent of improved molecular force fields can provide predictions for nematic clearing temperatures within a 10 K range. Such studies also provide valuable insights into the structure of more complex phases, where molecular organisation may be challenging to probe experimentally. Developments in coarse-grained models for thermotropics are discussed in the context of understanding the complex interplay of molecular packing, microphase separation and local interactions, and in developing methods for the calculation of material properties for thermotropics. We discuss progress towards the calculation of elastic constants, rotational viscosity coefficients, flexoelectric coefficients and helical twisting powers. The article also covers developments in modelling micelles, conventional lyotropic phases, lyotropic phase diagrams, and chromonic liquid crystals. For the latter, atomistic simulations have been particularly productive in clarifying the nature of the self-assembled aggregates in dilute solution. The development of effective coarse-grained models for chromonics is discussed in detail, including models that have demonstrated the formation of the chromonic N and M phases.

Journal Article Type Article
Acceptance Date Apr 30, 2022
Online Publication Date May 10, 2022
Publication Date 2022-05
Deposit Date Mar 1, 2022
Publicly Available Date May 10, 2022
Journal Crystals
Publisher MDPI
Peer Reviewed Peer Reviewed
Volume 12
Issue 5
Article Number 685
Public URL


Published Journal Article (10.6 Mb)

Publisher Licence URL

Copyright Statement
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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