Molecular modelling of liquid crystal systems: An internal coordinate Monte Carlo approach

A Monte Carlo scheme is presented which is designed to provide a convenient mechanism to model accurately the internal molecular structure of liquid crystalline molecules. The technique stores atomic positions in terms of bond lengths, bond angles and dihedral angles within a Z-matrix, and the Monte Carlo scheme involves generating trial configurations from changes to the Z-matrix using the MM2 molecular mechanics potential to describe energy changes between different molecular conformations. The technique is applied to the liquid crystal molecule 4-n-pentyl-4'-cyanobiphenyl (5CB), and results are presented for the conformational populations and dihedral angle distributions of 5CB in the gas phase at 300 K. The effect of a nematic mean held on the distribution of molecular conformations is also examined via the addition of a conformation-dependent potential of mean torque to the internal energy.