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.