Computer Simulation of Molecular Dynamics of Anisotropic Fluids

Abstract

Molecular dynamics calculations have been performed for fluid systems containing ellipsoidal particles which interact pair-wise with a modified Lennard-Jones potential. Assuming molecular parameters close to those of the CB7 compound, we have calculated both static and dynamic properties such as the internal energy, the entropy and specific heat changes at T _NI, the compressibility factor, the temperature dependence of the orientational order parameters, the reorientational angular momentum and velocity time-dependent self-correlation functions, and the diffusion coefficients in both the nematic and isotropic phases. The thermodynamical data show a transition between isotropic and nematic phases and the results obtained are in qualitative agreement with the experimental data. The influence of a decenterd dipole along the molecular axis has been studied and partially bilayered smectic phases have been obtained.