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

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.