Atomistic simulation of structure and dynamics of columnar phases of   hexabenzocoronene derivatives
  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. 
Denis Andrienko, Valentina Marcon and Kurt Kremer