Orientational order in a liquid crystalline mixture studied by molecular dynamics simulation and NMR

We have studied the orientational order in a liquid crystalline mixture consisting of benzene and 4-n-pentyl-4'-cyanobiphenyl (5CB) employing molecular dynamics simulation and NMR spectroscopy. The temperature-dependent order parameters obtained from the NMR experiments were used to determine the average benzene-5CB and 5CB-5CB interaction parameters. It was found, using mean field theory, that the benzene-5CB interaction is similar to 45% of that between the solvent particles, This analysis is based on a cascade of approximations. The validity of some of these assumptions was tested in the computer simulation. Various pair correlation functions were also calculated. (C) 1996 American Institute of Physics.