Structure and dynamics of liquid crystals from computer simulation on simple and atomic-detail models

In this thesis we study structure and dynamics about atomistic detail liquid crystal belonging to nCB series and a simple model liquid crystal. We payed particular attention in veryfing that little differences exist at the short range between nematic and isotropic phases; moreover we payed particular attention describing structural features of the so evanescen smectic B phase. We focused our attention in microscopic mechanism of diffusion in smectic A, nematic and isotropic phases. A subdiffisuion behavior of translational and rotational degrees of freedom has been found for the nCB series. From the point of view of the theory, we adopted DFT theory with an extension of the Parsons Lee approach to model the phase diagram, while we exploited MAT (modified affine theory) to fit translational diffusion coefficients.