Computing the rotational viscosity of nematic liquid crystals by an atomistic molecular dynamics simulation

An atomistic simulation method is proposed for the computation of the rotational viscosity of nematic liquid crystals. The method is a non-equilibrium molecular dynamics (MD) in which the director of nematic systems is forced to rotate by an artificial force termed aligning force. A test calculation is presented for trans-4-(trans-4-n-butylcyclohexyl) cyclohexylcarbonitrile (CCH4) and very good agreement between the simulation and experiment is demonstrated.