Relation between molecular and macroscopic properties of nematic liquid crystals

摘要

While many liquid crystal studies have focused on static structural and electronic properties, dynamic factors such as molecular anisotropy, partial ordering and structural fluctuations have hindered descriptions linking liquid crystalline properties at the molecular level with the macroscopic level properties (as measured experimetnally). In this paper, we examine the transition from molecular to bulk properties for the nematogen 5-alkyl-cyanobiphenyl (T6CB), using both molecular dynamics and quantum mechanical calculations. We perform molecular dynamics simulations on a collection o f molecules in the nematic phase, sample the trajectory to create a representative collection of structures, and perform electronic structure calculations on the sampled structures.