Molecular dynamics simulation of thermomechanical coupling in cholesteric liquid crystals

The lack of a centre of inversion in a cholesteric liquid crystal allows linear cross-couplings between thermodynamic forces and fluxes that are polar vectors and pseudo vectors respectively. This makes it possible for a temperature gradient parallel to the cholesteric axis to induce a torque which rotates the director. This phenomenon is known as the Lehmann effect. The converse is also possible: one can drive a heat current by rotating the director. In this work a recently developed non-equilibrium molecular dynamics simulation algorithm is applied to calculate the cross-coupling coefficient between the temperature gradient and the torque for a molecular model system based on the Gay-Berne fluid. According to the Onsager reciprocity relations this cross-coupling coefficient is equal to the coupling between the director angular velocity and the heat current. The cross-coupling coefficients are found to be very small but non-zero and the Onsager reciprocity relations are satisfied within the statistical uncertainty.