Effect of temperature on diffusion coefficient and nematic-isotropic phase transition in liquid crystalline elastomers using molecular dynamics simulation

In this work, a correlation between nematic-isotropic phase transition behavior and diffusion coefficient in acrylate-based liquid crystalline elastomers (LCEs) at different temperatures was investigated using a coarse-grained molecular dynamics simulation (MD). By considering mean-square displacement (MSD) results, the diffusion coefficients were calculated for LCEs with different functional crosslinkers. Subsequently, the nematic-isotropic phase transition temperature (TNI) was attained via the variations of diffusion coefficient against temperature. For example, the LCE samples containing 25% of the crosslinker with four thiol functional groups revealed TNI approximately 351 K obtained from MD which was close to the experimental value.