• Nessuna parola chiave trovata

In this work, an intermolecular potential for the interaction between 5CB pairs has been reconstructed from a database of interaction energies of the molecular fragments, calculated
from ab-initio methods at MP2 level. This function has been employed in a series of molecular dynamics simulations at various temperatures. The simulation results show the experimental cristalline structure stays kinetically stable throughout the temperature range of experimental cristalline phase. We also found a nematic phase at higher temperature and an isotropic liquid phase at still higher temperature. The various phase have been characterized from a structural
( radial distribution functions and conformational
distribution function of the chain )and dynamic ( diffusion coefficient ) point of view. In the case of nematic phase we have calculated total
and local orientational order parameters to compare to the data obtained from NMR
spectroscopy while translational diffusion has been studied for both longitudinal ( i.e. along the director ) and both transverse motions.