Molecular dynamics study of mesophase formation using a transverse quadrupolar Gay-Berne model.

The effect of the transverse electric quadrupole moment on the formation of liquid-crystal mesophases was investigated by means of a computer-simulation study. A simple model of the molecular interaction employed the addition of a transverse, point quadrupole to a Gay-Berne potential. The transverse quadrupole was seen to raise the temperature of onset of the smectic phase. A large magnitude quadrupole stabilized the smectic-A phase over the temperature range studied compared to a Gay-Berne reference fluid. The presence of a large quadrupole stabilized cubic smectic phases rather than the more usual hexagonal smectic-B phases.