Outputs (3)

Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals (2022)
Journal Article
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

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 articl... Read More about Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals.

Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution (2021)
Journal Article
Yu, G., Walker, M., & Wilson, M. R. (2021). Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution. Physical Chemistry Chemical Physics, 23(11), 6408-6421. https://doi.org/10.1039/d0cp06205g

Cyanine dyes are known to form large-scale aggregates of various morphologies via spontaneous self-assembly in aqueous solution, akin to chromonic liquid crystals. Atomistic molecular dynamics simulations have been performed on four cyanine dyes: pse... Read More about Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution.

Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models (2020)
Journal Article
Potter, T. D., Walker, M., & Wilson, M. 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), 9488-9498. https://doi.org/10.1039/d0sm01157f

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