Molecular Dynamics Simulation Study of Isotropic and Nematic PCH‐5

Abstract 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 described 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 antiparallel arrangement of neighbouring molecules, in accord with the known crystal structure of homologous substances. The molecular dynamics shows strong anisotropic behaviour in both phases. The corresponding diffusion coefficients are determined and compared with an experimental value.