Molecular Dynamics Simulations of Phenyl-4-(4-benzoyloxy-)benzoyloxy-benzoate in the Crystalline and Nematic Phase

Abstract

A model of the crystal structure of phenyl-4-(4-benzoyloxy-)benzoyloxybenzoate has been created by a sequence of forcefield prior to molecular dynamics calculations. The simulated x-ray powder diagram shows good agreement with the experimental diffractrogram. Investigation on the nematic phase on the all atom level by Molecular Dynamics computer simulation describes characteristic motions of the molecules in this type of liquid crystals.