Atomistic Simulation of Discotic Liquid Crystals: Transition from Isotropic to Columnar Phase Example

Molecular dynamics simulations at atomistic level have been performed on a metal-porphyrazine complex. Starting from an isotropic state, the system was cooled until transition from isotropic to columnar phase was observed; no nematic phase was encountered. Many tools were utilized to follow the system evolution: order parameter, g(r), g(parallel to)(r(parallel to)), g(c)(r(parallel to)), g(perpendicular to)(r(perpendicular to)), g(2)(r), also density and energy changes. Very long runs were required to get reliable results, times greater than 40 ns of simulation. The structure of columnar phase was analyzed and the organization of molecules in the columns was investigated, along with the role of conformation of side chains. We found that in columnar phase the molecules are tilted versus the column axis and the conformation of side chains changes during the phase transition to allow this kind of organization; moreover the direction of columns axes is different from that of the director.