In the past few years, there have been a series of reports on nematic liquid crystals (LCs) exhibiting large dielectric permittivity exceeding 10,000 and having ferroelectricity. While x-ray structural analysis has suggested that DIO forms cybotactic clusters, the origin of ferroelectric LCs have not been clarified thus far. In order to gain new insights for understanding the molecular alignment of the polar structure which is essential of ferroelectric nematic LCs, we investigated the change of the orientation structure and diffusion behavior of those LC molecules by using all-atom molecular dynamics simulations.
