Computer simulation study of the two-dimensional nematic lattice model based on the modified Gruhn–Hess pair potential model

Abstract

A modified Gruhn–Hess pair potential model, where the potential parameters related to the elastic constants are different from the original model, was investigated with the aid of Monte Carlo (MC) simulation and Mean Field (MF) theory based upon a two-dimensional nematic lattice model. The model produces a ground state in perfect nematic order, where particles are aligned in the lattice plane. Both the MF predictions and the simulation results for the second-rank ordering tensor show that the system is biaxial in the low-temperature region, with a positive primary order parameter and the main director aligned along the lattice axis. A transition to uniaxial order takes place at higher temperatures with a negative primary order parameter and the director is orthogonal to the lattice plane. This orientational order survives up to temperatures higher than the transition temperature of the three-dimensional lattice model, possibly at all finite temperatures. MF predictions agree qualitatively with simulation but, in quantitative terms, the transition temperature is overestimated by 52%.

Keywords:

• modified Gruhn–Hess pair potential model
• Monte Carlo simulation
• nematic
• lattice model

Acknowledgements

This research was supported by National Science Foundation of China under Grants No. 60736042, 60878047 and 10704022, the Hebei Province Natural Science Foundation of China under Grant No. A2010000004 and Key Subject Construction Project of Hebei Province University.