Molecular dynamics simulation of pressure effect on phase transition behaviour and dynamics in the isotropic and discotic nematic phases

Abstract

Molecular dynamics simulation was performed at constant temperature and pressure to investigate the effect of pressure on molecular dynamics for disc-shaped molecules. The generic Gay-Berne model, GB(0.345, 5.0, 1, 3), was used to study the phase transition behaviour, and translational and rotational dynamics, under two different reduced pressures P ⁎, 10.0 and 20.0. Obvious shifts were detected in the transition temperatures. Both systems have the same phase sequence with different pressures: isotropic, discotic nematic and columnar phases. Translational motion is characterised by the parallel and perpendicular components of diffusion coefficients, with respect to the director in the orientational ordered phase. With regard to rotational dynamics, the correlation time of the first-rank orientational time autocorrelation function, which corresponds to end-over-end rotational motion of a molecule, has been investigated. A clear jump in the temperature dependence of the correlation time has been found at the isotropic–nematic phase transition point. The retardation factor g || as a function of the reduced temperature T ⁎/ T NI ⁎ shows an apparent pressure effect on the rotational dynamics.