Reflection of Phase Anisotropy on Molecule

Abstract

This study explores how molecular shape changes influence the phase behavior of liquid crystals, particularly the nematic (N) phase of 5CB, through all-atom molecular dynamics (MD) simulations. The results demonstrate that molecular shape anisotropy increases in the N phase, with molecules adopting more elongated conformations as aggregation occurs. We find that the shape distribution is temperature- and aggregation-dependent, and the molecular shape relaxation time is longer in the N phase compared to isolated molecules. Additionally, the study proposes a revision to Onsager and Maier-Saupe theories, considering molecular shape distribution changes, which could improve the explanation of the N-I phase transition in liquid crystals. These findings contribute to a better understanding of the molecular behavior in liquid crystalline phases.