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J Chem Phys. 2014 Oct 7;141(13):134902. doi: 10.1063/1.4896052.

Discotic columnar liquid crystal studied in the bulk and nanoconfined states by molecular dynamics simulation.

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Institut de Physique de Rennes, CNRS UMR 6251, Université de Rennes 1, 35042 Rennes, France.


A prototypical Gay Berne discotic liquid crystal was studied by means of molecular dynamics simulations both in the bulk state and under confinement in a nanoporous channel. The phase behavior of the confined system strongly differs from its bulk counterpart: the bulk isotropic-to-columnar transition is replaced by a continuous ordering from a paranematic to a columnar phase. Moreover, a new transition is observed at a lower temperature in the confined state, which corresponds to a reorganization of the intercolumnar order. It reflects the competing effects of pore surface interaction and genuine hexagonal packing of the columns. The translational molecular dynamics in the different phases has been thoroughly studied and discussed in terms of collective relaxation modes, non-Gaussian behavior, and hopping processes.


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