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Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal : insights from bottom-up and top-down coarse-grained simulation models.

Potter, Thomas D. and Walker, Martin and Wilson, Mark R. (2020) 'Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal : insights from bottom-up and top-down coarse-grained simulation models.', Soft matter., 16 (41). pp. 9488-9498.

Abstract

New coarse-grained models are introduced for a non-ionic chromonic molecule, TP6EO2M, in aqueous solution. The multiscale coarse-graining (MS-CG) approach is used, in the form of hybrid force matching (HFM), to produce a bottom-up CG model that demonstrates self-assembly in water and the formation of a chromonic stack. However, the high strength of binding in stacks is found to limit the transferability of the HFM model at higher concentrations. The MARTINI 3 framework is also tested. Here, a top-down CG model is produced which shows self-assembly in solution in good agreement with atomistic studies and transfers well to higher concentrations, allowing the full phase diagram of TP6EO2M to be studied. At high concentration, both self-assembly of molecules into chromonic stacks and self-organisation of stacks into mesophases occurs, with the formation of nematic (N) and hexagonal (M) chromonic phases. This CG-framework is suggested as a suitable way of studying a range of chromonic-type drug and dye molecules that exhibit complex self-assembly and solubility behaviour in solution.

Item Type:Article
Full text:(VoR) Version of Record
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Full text:(VoR) Version of Record
Available under License - Creative Commons Attribution.
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Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1039/D0SM01157F
Publisher statement:This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Date accepted:11 September 2020
Date deposited:17 November 2020
Date of first online publication:11 September 2020
Date first made open access:17 November 2020

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