Daniel C. Snustad

Mean field theory-based calculation of FLC polarization

Mean field theory and Monte Carlo sampling are applied to the calculation of the spontaneous polarization density of ferroelectric liquid crystals by the ensemble averaging of single molecules confined in mean field potentials reflecting the SmC environment. Molecules are modelled with atomistic detail, using intramolecular interaction potentials derived from ab initio quantum mechanical calculations. This technique is applied to thirteen members of a family of novel fluoro ether-based compounds. Comparison with experiment shows that the observed variation of polarization density with chemical structure is well reproduced in most cases, but that the observed temperature dependence of polarization density is not captured by our model. The features of molecular organization responsible for the discrepancies between theory and experiment are discussed.