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

Wilson, Mark Richard and Yu, Gary and Potter, Thomas D. and Walker, Martin and Gray, Sarah Jane and Li, Jing and Boyd, Nicola Jane (2022) 'Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals.', Crystals, 12 (5). p. 685.


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.

Item Type:Article
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Publisher 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.
Date accepted:30 April 2022
Date deposited:10 May 2022
Date of first online publication:10 May 2022
Date first made open access:10 May 2022

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