Professor Mark Wilson mark.wilson@durham.ac.uk
Professor
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
Authors
Gary Yu
Thomas Potter thomas.d.potter@durham.ac.uk
Academic Visitor
Martin Walker
Sarah Jane Gray
Jing Li
Nicola Jane Boyd
Abstract
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.
Citation
Wilson, M. R., Yu, G., Potter, T. D., Walker, M., Gray, S. J., Li, J., & Boyd, N. J. (2022). Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals. Crystals, 12(5), Article 685. https://doi.org/10.3390/cryst12050685
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 |
DOI | https://doi.org/10.3390/cryst12050685 |
Files
Published Journal Article
(10.6 Mb)
PDF
Publisher Licence URL
http://creativecommons.org/licenses/by/4.0/
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.
You might also like
Downloadable Citations
About Durham Research Online (DRO)
Administrator e-mail: dro.admin@durham.ac.uk
This application uses the following open-source libraries:
SheetJS Community Edition
Apache License Version 2.0 (http://www.apache.org/licenses/)
PDF.js
Apache License Version 2.0 (http://www.apache.org/licenses/)
Font Awesome
SIL OFL 1.1 (http://scripts.sil.org/OFL)
MIT License (http://opensource.org/licenses/mit-license.html)
CC BY 3.0 ( http://creativecommons.org/licenses/by/3.0/)
Powered by Worktribe © 2024
Advanced Search