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Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches

Potter, Thomas D.; Tasche, Jos; Barrett, Elin L.; Walker, Martin; Wilson, Mark R.

Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches Thumbnail


Authors

Thomas D. Potter

Jos Tasche

Elin L. Barrett

Martin Walker



Abstract

Two top-down coarse-grained molecular simulation models for a chromonic liquid crystal, 3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene, are tested. We use an extension of the well-known MARTINI model and develop a new coarse-grained model based on statistical associating fluid theory (SAFT)-γ perturbation theory. For both models, we demonstrate self-assembly in the isotropic phase of the chromonic and we test the effectiveness of both models in terms of the structures of the chromonic aggregates that are produced in solution and the thermodynamics of association. The latter is tested by calculations of the potential of mean force for dimers in solution, which measures the strength of molecular association. SAFT-γ provides valuable insights into the thermodynamics of assembly. Exploration of a range of interactions between unlike sites demonstrates that chromonic self-assembly only occurs in a small parameter space where the hydrophilic–lipophilic balance between aromatic core and ethylene oxide chains is optimal. Outside of this balance, chromonic self-assembly is replaced by the formation of conglomerates of molecules or short stacks.

Journal Article Type Article
Acceptance Date Jun 9, 2017
Online Publication Date Jun 25, 2017
Publication Date Oct 21, 2017
Deposit Date May 18, 2017
Publicly Available Date Jun 8, 2017
Journal Liquid Crystals
Print ISSN 0267-8292
Electronic ISSN 1366-5855
Publisher Taylor and Francis Group
Peer Reviewed Peer Reviewed
Volume 44
Issue 12-13
Pages 1979-1989
DOI https://doi.org/10.1080/02678292.2017.1342005
Public URL https://durham-repository.worktribe.com/output/1378717

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Accepted Journal Article (Supplementary material) (240 Kb)
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Copyright Statement
Supplementary material


Accepted Journal Article (996 Kb)
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Copyright Statement
© 2017 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.






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