ORIENTATIONAL ORDER IN A LIQUID-CRYSTALLINE MIXTURE STUDIED BY MOLECULAR-DYNAMICS SIMULATION AND NMR

We have studied the orientational order in a liquid crystalline mixtur e consisting of benzene and 4-n-pentyl-4'-cyanobiphenyl (5CB) employin g 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 paramete rs. It was found, using mean field theory, that the benzene-5CB intera ction is similar to 45% of that between the solvent particles, This an alysis is based on a cascade of approximations. The validity of some o f these assumptions was tested in the computer simulation. Various pai r correlation functions were also calculated. (C) 1996 American Instit ute of Physics.