Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives

Denis Andrienko; Valentina Marcon; Kurt Kremer

doi:10.1063/1.2354156

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Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives

Denis Andrienko·Valentina Marcon·Kurt Kremer

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Abstract

Using atomistic molecular dynamics simulations we study solid and liquid crystalline columnar discotic phases formed by alkyl-substituted hexabenzocoronene mesogens. Correlations between the molecular structure, packing, and dynamical properties of these materials are established.

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Denis Andrienko, Valentina Marcon, Kurt Kremer. 2006-07-27. Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives. https://doi.org/10.1063/1.2354156

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