MOLECULAR-DYNAMICS SIMULATION STUDY OF ISOTROPIC AND NEMATIC PCH-5

4-(trans-4-Pentyl-cyclohexyl)-benzonitril (PCH-5) has been studied by molecular dynamics simulations of the isotropic liquid as well as the nematic mesophase. The intra- and intermolecular interaction are descr ibed in pseudoatom approach. Besides the nematic order parameters S we calculate various distributions functions to characterize and compare the microscopic structure. In both phases we find a distinct antipara llel arrangement of neighbouring molecules, in accord with the known c rystal structure of homologous substances. The molecular dynamics show s strong anisotropic behaviour in both phases. The corresponding diffu sion coefficients are determined and compared with an experimental val ue.