J Chem Phys. 2006 Apr 28;124(16):164906. doi: 10.1063/1.2193154.
The Journal of chemical physics
Andrew J McDonald, Simon Hanna
PMID: 16674169 DOI: 10.1063/1.2193154
We present atomistic molecular dynamics computer simulations of the bulk phases of a model liquid crystal system based on 8CB. The model differs from real 8CB because it employs a united-atom description to eliminate all hydrogen atoms, and neglects all long-range electrostatic interactions. Despite this simplification, the pressure-temperature phase diagram shows an order-disorder transition, in which isotropic, smectic, and nematiclike behaviors are observed. A detailed analysis of the inter- and intramolecular structures of the ordered phases is given, together with an examination of finite size effects and the equilibration times of the system. It is shown that, whereas a system may appear to be thermodynamically and mechanically equilibrated after a period of 10-15 ns, it is possible for an imprint of the starting configuration to persist for much longer time scales. In the present case, however, such an imprint does not appear to affect the observed phase behavior.
